data_bmse000482 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000482 _Entry.Title Progesterone _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name progesterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000482 2 Mark Anderson E. ? bmse000482 3 John Markley L. ? bmse000482 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000482 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000482 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000482 "1H chemical shifts" 30 bmse000482 "1H chemical shifts" 30 bmse000482 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-04-18 2008-04-18 original BMRB "Original spectra from MMC" bmse000482 2 2008-06-17 2008-06-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000482 3 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000482 4 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000482 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000482 6 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000482 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000482 8 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000482 9 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000482 10 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000482 11 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000482 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000482 13 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000482 14 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000482 15 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000482 16 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000482 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000482 18 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000482 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000482 20 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000482 21 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000482 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000482 23 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165267 to database loop" bmse000482 24 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000482 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000482 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000482 1 2 T. Barrett T. ? ? bmse000482 1 3 D. Benson D. A. ? bmse000482 1 4 S. Bryant S. H. ? bmse000482 1 5 K. Canese K. ? ? bmse000482 1 6 V. Chetvenin V. ? ? bmse000482 1 7 D. Church D. M. ? bmse000482 1 8 M. DiCuccio M. ? ? bmse000482 1 9 R. Edgar R. ? ? bmse000482 1 10 S. Federhen S. ? ? bmse000482 1 11 L. Geer L. Y. ? bmse000482 1 12 W. Helmberg W. ? ? bmse000482 1 13 Y. Kapustin Y. ? ? bmse000482 1 14 D. Kenton D. L. ? bmse000482 1 15 O. Khovayko O. ? ? bmse000482 1 16 D. Lipman D. J. ? bmse000482 1 17 T. Madden T. L. ? bmse000482 1 18 D. Maglott D. R. ? bmse000482 1 19 J. Ostell J. ? ? bmse000482 1 20 K. Pruitt K. D. ? bmse000482 1 21 G. Schuler G. D. ? bmse000482 1 22 L. Schriml L. M. ? bmse000482 1 23 E. Sequeira E. ? ? bmse000482 1 24 S. Sherry S. T. ? bmse000482 1 25 K. Sirotkin K. ? ? bmse000482 1 26 A. Souvorov A. ? ? bmse000482 1 27 G. Starchenko G. ? ? bmse000482 1 28 T. Suzek T. O. ? bmse000482 1 29 R. Tatusov R. ? ? bmse000482 1 30 T. Tatusova T. A. ? bmse000482 1 31 L. Bagner L. ? ? bmse000482 1 32 E. Yaschenko E. ? ? bmse000482 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000482 _Assembly.ID 1 _Assembly.Name Progesterone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Progesterone 1 $Progesterone yes native no no ? ? ? bmse000482 1 stop_ save_ save_Progesterone _Entity.Sf_category entity _Entity.Sf_framecode Progesterone _Entity.Entry_ID bmse000482 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Progesterone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000482 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000482 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Progesterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000482 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000482 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Progesterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000482 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000482 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Progesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000482 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O2' _Chem_comp.Formula_weight 314.4617 _Chem_comp.Formula_mono_iso_wt_nat 314.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 335.295031801 _Chem_comp.Formula_mono_iso_wt_15N 314.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 335.295031801 _Chem_comp.Image_file_name standards/progesterone/lit/5994.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/progesterone/lit/5994.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Lucorteum Sol" synonym bmse000482 1 6alpha-Methylpregn-4-en-17alpha-ol-3,20-dione synonym bmse000482 1 Progesteron synonym bmse000482 1 Projestaject synonym bmse000482 1 Pregnenedione synonym bmse000482 1 Lutin synonym bmse000482 1 Lucorteum synonym bmse000482 1 Corluvite synonym bmse000482 1 Prometrium synonym bmse000482 1 "Pregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-" synonym bmse000482 1 17alpha-progesterone synonym bmse000482 1 Lutidon synonym bmse000482 1 Luteol synonym bmse000482 1 Luteine synonym bmse000482 1 Progesterol synonym bmse000482 1 Gynlutin synonym bmse000482 1 3,20-Pregnene-4 synonym bmse000482 1 "Progesterona [INN-Spanish]" synonym bmse000482 1 17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione synonym bmse000482 1 Lingusorbs synonym bmse000482 1 Luteogan synonym bmse000482 1 "Luteocrin normale" synonym bmse000482 1 Luteodyn synonym bmse000482 1 Prolets synonym bmse000482 1 Gestormone synonym bmse000482 1 luteohormone synonym bmse000482 1 PROGESTERONE synonym bmse000482 1 "Progesteronum [INN-Latin]" synonym bmse000482 1 4-Pregnene-3,20-dione synonym bmse000482 1 (S)-4-Pregnene-3,20-dione synonym bmse000482 1 Lutogyl synonym bmse000482 1 Lutromone synonym bmse000482 1 Piaponon synonym bmse000482 1 "Progesterone [Progestins]" synonym bmse000482 1 Pregn-4-ene-3,20-dione synonym bmse000482 1 Nalutron synonym bmse000482 1 "Percutacrine Luteinique" synonym bmse000482 1 "Lutocyclin M" synonym bmse000482 1 Flavolutan synonym bmse000482 1 Luteosan synonym bmse000482 1 Progestasert synonym bmse000482 1 17alpha-Progesterone synonym bmse000482 1 "component of Cyclogesterin" synonym bmse000482 1 Gesterol synonym bmse000482 1 Corlutina synonym bmse000482 1 Gynoluton synonym bmse000482 1 Gestron synonym bmse000482 1 17.alpha.-Progesterone synonym bmse000482 1 Syngestrets synonym bmse000482 1 Cyclogesterin synonym bmse000482 1 Lutren synonym bmse000482 1 Luteohormone synonym bmse000482 1 "Corpus luteum hormone" synonym bmse000482 1 Gelbkoerperhormon synonym bmse000482 1 (S)-Progesterone synonym bmse000482 1 Corporin synonym bmse000482 1 Hormoflaveine synonym bmse000482 1 "Gesterol 50" synonym bmse000482 1 Membrettes synonym bmse000482 1 Hormoluton synonym bmse000482 1 Colprosterone synonym bmse000482 1 pregn-4-ene-3,20-dione synonym bmse000482 1 "Pregn-4-ene-3,20-dione, 17.alpha.-hydroxy-6.alpha.-methyl-" synonym bmse000482 1 Progestron synonym bmse000482 1 "delta(sup 4)-Pregnene-3,20-dione" synonym bmse000482 1 Luteovis synonym bmse000482 1 6.alpha.-Methylpregn-4-en-17.alpha.-ol-3,20-dione synonym bmse000482 1 Gynolutone synonym bmse000482 1 Luteinique synonym bmse000482 1 Luteostab synonym bmse000482 1 Lutocylol synonym bmse000482 1 Delta(4)-pregnene-3,20-dione synonym bmse000482 1 "Synovex S" synonym bmse000482 1 ".delta.(sup4)-Pregnene-3,20-dione" synonym bmse000482 1 Progestone synonym bmse000482 1 (S)-Pregn-4-en-3,20-dione synonym bmse000482 1 Lutocyclin synonym bmse000482 1 "Gesterol 100" synonym bmse000482 1 "Crinone (TN)" synonym bmse000482 1 progesterone synonym bmse000482 1 Utrogestan synonym bmse000482 1 Pranone synonym bmse000482 1 Crinone synonym bmse000482 1 Syngesterone synonym bmse000482 1 "corpus luteum hormone" synonym bmse000482 1 Lutociclina synonym bmse000482 1 Prolutin synonym bmse000482 1 Gestone synonym bmse000482 1 Corlutin synonym bmse000482 1 Lipo-Lutin synonym bmse000482 1 17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione synonym bmse000482 1 Methylpregnone synonym bmse000482 1 "Luteol (VAN)" synonym bmse000482 1 "Prometrium (TN)" synonym bmse000482 1 Akrolutin synonym bmse000482 1 Glanducorpin synonym bmse000482 1 Prolidon synonym bmse000482 1 Protormone synonym bmse000482 1 MPA synonym bmse000482 1 Progekan synonym bmse000482 1 Luteopur synonym bmse000482 1 Fologenon synonym bmse000482 1 Prochieve synonym bmse000482 1 "Luteal hormone" synonym bmse000482 1 Primolut synonym bmse000482 1 Proluton synonym bmse000482 1 Progestronol synonym bmse000482 1 Progestin synonym bmse000482 1 ".beta.-Progesterone" synonym bmse000482 1 Lutocylin synonym bmse000482 1 Bio-luton synonym bmse000482 1 Pregnene-3,20-dione synonym bmse000482 1 Syntolutan synonym bmse000482 1 Progestosol synonym bmse000482 1 Prolutone synonym bmse000482 1 Progesteronum synonym bmse000482 1 Cyclogest synonym bmse000482 1 Progesterone synonym bmse000482 1 ".delta.4-Pregnene-3,20-dione" synonym bmse000482 1 Lutex synonym bmse000482 1 "Crinone progesterone gel" synonym bmse000482 1 Agolutin synonym bmse000482 1 Lutoform synonym bmse000482 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000482 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C bmse000482 1 isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C bmse000482 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 7.9821 2.5489 bmse000482 1 O2 O ? ? ? ? 2.0000 -2.5030 bmse000482 1 C3 C ? ? ? ? 7.3931 -0.4507 bmse000482 1 C4 C ? ? ? ? 7.3931 0.5493 bmse000482 1 C5 C ? ? ? ? 6.5271 -0.9507 bmse000482 1 C6 C ? ? ? ? 5.6610 -0.4507 bmse000482 1 C7 C ? ? ? ? 4.7510 -0.9575 bmse000482 1 C8 C ? ? ? ? 8.3393 0.8540 bmse000482 1 C9 C ? ? ? ? 6.5271 1.0493 bmse000482 1 C10 C ? ? ? ? 5.6610 0.5493 bmse000482 1 C11 C ? ? ? ? 8.3393 -0.7554 bmse000482 1 C12 C ? ? ? ? 6.5431 -1.9922 bmse000482 1 C13 C ? ? ? ? 8.9229 0.0493 bmse000482 1 C14 C ? ? ? ? 4.7430 -1.9991 bmse000482 1 C15 C ? ? ? ? 7.3931 1.5493 bmse000482 1 C16 C ? ? ? ? 5.6451 -2.5200 bmse000482 1 C17 C ? ? ? ? 3.8242 -0.3935 bmse000482 1 C18 C ? ? ? ? 4.7587 0.0424 bmse000482 1 C19 C ? ? ? ? 8.6500 1.8046 bmse000482 1 C20 C ? ? ? ? 2.8763 -0.9214 bmse000482 1 C21 C ? ? ? ? 3.8076 -2.5489 bmse000482 1 C22 C ? ? ? ? 2.8680 -2.0064 bmse000482 1 C23 C ? ? ? ? 9.6285 2.0108 bmse000482 1 H24 H ? ? ? ? 7.4830 -1.2959 bmse000482 1 H25 H ? ? ? ? 7.2664 -1.3700 bmse000482 1 H26 H ? ? ? ? 6.3972 -0.0257 bmse000482 1 H27 H ? ? ? ? 7.9019 1.2934 bmse000482 1 H28 H ? ? ? ? 6.9256 1.5243 bmse000482 1 H29 H ? ? ? ? 6.1285 1.5243 bmse000482 1 H30 H ? ? ? ? 5.4490 1.1319 bmse000482 1 H31 H ? ? ? ? 5.0505 0.4416 bmse000482 1 H32 H ? ? ? ? 8.0883 -1.3223 bmse000482 1 H33 H ? ? ? ? 8.8767 -1.0647 bmse000482 1 H34 H ? ? ? ? 6.7612 -2.5726 bmse000482 1 H35 H ? ? ? ? 7.1523 -1.8767 bmse000482 1 H36 H ? ? ? ? 9.3838 -0.3654 bmse000482 1 H37 H ? ? ? ? 9.3838 0.4640 bmse000482 1 H38 H ? ? ? ? 8.0131 1.5493 bmse000482 1 H39 H ? ? ? ? 7.3931 2.1693 bmse000482 1 H40 H ? ? ? ? 6.7731 1.5493 bmse000482 1 H41 H ? ? ? ? 5.2478 -2.9959 bmse000482 1 H42 H ? ? ? ? 6.0460 -2.9928 bmse000482 1 H43 H ? ? ? ? 4.2324 0.0732 bmse000482 1 H44 H ? ? ? ? 3.4343 0.0886 bmse000482 1 H45 H ? ? ? ? 5.3787 0.0377 bmse000482 1 H46 H ? ? ? ? 4.7635 0.6624 bmse000482 1 H47 H ? ? ? ? 4.1388 0.0472 bmse000482 1 H48 H ? ? ? ? 2.6718 -0.3361 bmse000482 1 H49 H ? ? ? ? 2.2647 -1.0228 bmse000482 1 H50 H ? ? ? ? 3.8100 -3.1689 bmse000482 1 H51 H ? ? ? ? 9.7563 1.4041 bmse000482 1 H52 H ? ? ? ? 10.2351 2.1386 bmse000482 1 H53 H ? ? ? ? 9.5006 2.6175 bmse000482 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000482 1 O2 O2 BMRB bmse000482 1 C3 C3 BMRB bmse000482 1 C4 C4 BMRB bmse000482 1 C5 C5 BMRB bmse000482 1 C6 C6 BMRB bmse000482 1 C7 C7 BMRB bmse000482 1 C8 C8 BMRB bmse000482 1 C9 C9 BMRB bmse000482 1 C10 C10 BMRB bmse000482 1 C11 C11 BMRB bmse000482 1 C12 C12 BMRB bmse000482 1 C13 C13 BMRB bmse000482 1 C14 C14 BMRB bmse000482 1 C15 C15 BMRB bmse000482 1 C16 C16 BMRB bmse000482 1 C17 C17 BMRB bmse000482 1 C18 C18 BMRB bmse000482 1 C19 C19 BMRB bmse000482 1 C20 C20 BMRB bmse000482 1 C21 C21 BMRB bmse000482 1 C22 C22 BMRB bmse000482 1 C23 C23 BMRB bmse000482 1 H24 H24 BMRB bmse000482 1 H25 H25 BMRB bmse000482 1 H26 H26 BMRB bmse000482 1 H27 H27 BMRB bmse000482 1 H28 H28 BMRB bmse000482 1 H29 H29 BMRB bmse000482 1 H30 H30 BMRB bmse000482 1 H31 H31 BMRB bmse000482 1 H32 H32 BMRB bmse000482 1 H33 H33 BMRB bmse000482 1 H34 H34 BMRB bmse000482 1 H35 H35 BMRB bmse000482 1 H36 H36 BMRB bmse000482 1 H37 H37 BMRB bmse000482 1 H38 H38 BMRB bmse000482 1 H39 H39 BMRB bmse000482 1 H40 H40 BMRB bmse000482 1 H41 H41 BMRB bmse000482 1 H42 H42 BMRB bmse000482 1 H43 H43 BMRB bmse000482 1 H44 H44 BMRB bmse000482 1 H45 H45 BMRB bmse000482 1 H46 H46 BMRB bmse000482 1 H47 H47 BMRB bmse000482 1 H48 H48 BMRB bmse000482 1 H49 H49 BMRB bmse000482 1 H50 H50 BMRB bmse000482 1 H51 H51 BMRB bmse000482 1 H52 H52 BMRB bmse000482 1 H53 H53 BMRB bmse000482 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O1 C19 ? bmse000482 1 2 covalent DOUB O2 C22 ? bmse000482 1 3 covalent SING C3 C4 ? bmse000482 1 4 covalent SING C3 C5 ? bmse000482 1 5 covalent SING C3 C11 ? bmse000482 1 6 covalent SING C3 H24 ? bmse000482 1 7 covalent SING C4 C8 ? bmse000482 1 8 covalent SING C4 C9 ? bmse000482 1 9 covalent SING C4 C15 ? bmse000482 1 10 covalent SING C5 C6 ? bmse000482 1 11 covalent SING C5 C12 ? bmse000482 1 12 covalent SING C5 H25 ? bmse000482 1 13 covalent SING C6 C7 ? bmse000482 1 14 covalent SING C6 C10 ? bmse000482 1 15 covalent SING C6 H26 ? bmse000482 1 16 covalent SING C7 C14 ? bmse000482 1 17 covalent SING C7 C17 ? bmse000482 1 18 covalent SING C7 C18 ? bmse000482 1 19 covalent SING C8 C13 ? bmse000482 1 20 covalent SING C8 C19 ? bmse000482 1 21 covalent SING C8 H27 ? bmse000482 1 22 covalent SING C9 C10 ? bmse000482 1 23 covalent SING C9 H28 ? bmse000482 1 24 covalent SING C9 H29 ? bmse000482 1 25 covalent SING C10 H30 ? bmse000482 1 26 covalent SING C10 H31 ? bmse000482 1 27 covalent SING C11 C13 ? bmse000482 1 28 covalent SING C11 H32 ? bmse000482 1 29 covalent SING C11 H33 ? bmse000482 1 30 covalent SING C12 C16 ? bmse000482 1 31 covalent SING C12 H34 ? bmse000482 1 32 covalent SING C12 H35 ? bmse000482 1 33 covalent SING C13 H36 ? bmse000482 1 34 covalent SING C13 H37 ? bmse000482 1 35 covalent SING C14 C16 ? bmse000482 1 36 covalent DOUB C14 C21 ? bmse000482 1 37 covalent SING C15 H38 ? bmse000482 1 38 covalent SING C15 H39 ? bmse000482 1 39 covalent SING C15 H40 ? bmse000482 1 40 covalent SING C16 H41 ? bmse000482 1 41 covalent SING C16 H42 ? bmse000482 1 42 covalent SING C17 C20 ? bmse000482 1 43 covalent SING C17 H43 ? bmse000482 1 44 covalent SING C17 H44 ? bmse000482 1 45 covalent SING C18 H45 ? bmse000482 1 46 covalent SING C18 H46 ? bmse000482 1 47 covalent SING C18 H47 ? bmse000482 1 48 covalent SING C19 C23 ? bmse000482 1 49 covalent SING C20 C22 ? bmse000482 1 50 covalent SING C20 H48 ? bmse000482 1 51 covalent SING C20 H49 ? bmse000482 1 52 covalent SING C21 C22 ? bmse000482 1 53 covalent SING C21 H50 ? bmse000482 1 54 covalent SING C23 H51 ? bmse000482 1 55 covalent SING C23 H52 ? bmse000482 1 56 covalent SING C23 H53 ? bmse000482 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165267 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 5994 cid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 8144717 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 110315 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 7847134 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 148842 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 24278618 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 3700 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 48425563 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 48334432 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 12146098 sid ? Progesterone ? "matching entry" ? bmse000482 1 no PubChem 10321434 sid ? Progesterone ? "matching entry" ? bmse000482 1 no "CAS Registry" 8023-13-0 "registry number" ? Progesterone ? "matching entry" ? bmse000482 1 no "CAS Registry" 753497-20-0 "registry number" ? Progesterone ? "matching entry" ? bmse000482 1 no "CAS Registry" 8012-32-6 "registry number" ? Progesterone ? "matching entry" ? bmse000482 1 no "CAS Registry" 57-83-0 "registry number" ? Progesterone ? "matching entry" ? bmse000482 1 no "CAS Registry" 257630-50-5 "registry number" ? Progesterone ? "matching entry" ? bmse000482 1 no Sigma-Aldrich P0130_SIGMA ? ? Progesterone ? "matching entry" ? bmse000482 1 no ChEBI CHEBI:17026 ? ? Progesterone ? "matching entry" ? bmse000482 1 no "EPA DSSTox" 33926 ? ? Progesterone ? "matching entry" ? bmse000482 1 no ChemBank BSPBio_000614 ? ? Progesterone ? "matching entry" ? bmse000482 1 no HSDB 3389 ? ? Progesterone ? "matching entry" ? bmse000482 1 no ZINC ZINC03814383 ? ? Progesterone ? "matching entry" ? bmse000482 1 no PDSP Prestwick_411 ? ? Progesterone ? "matching entry" ? bmse000482 1 no ChemIDplus 000057830 ? ? Progesterone ? "matching entry" ? bmse000482 1 no EINECS 200-350-6 ? ? Progesterone ? "matching entry" ? bmse000482 1 no CCRIS 533 ? ? Progesterone ? "matching entry" ? bmse000482 1 no KEGG D00066 "compound ID" ? Progesterone ? "matching entry" ? bmse000482 1 no DTP/NCI 64377 ? ? Progesterone ? "matching entry" ? bmse000482 1 yes MMCD cq_02367 ? ? Progesterone ? "matching entry" ? bmse000482 1 yes MDL MFCD00003658 ? ? Progesterone ? "matching entry" ? bmse000482 1 no PDB STR "Chemical Component" ? Progesterone ? "matching entry" ? bmse000482 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000482 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000482 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Progesterone "natural abundance" 1 $Progesterone ? Solute Saturated ? ? 1 ? Sigma Progesterone n/a bmse000482 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000482 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000482 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000482 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000482 1 temperature 298 ? K bmse000482 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000482 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000482 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000482 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000482 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000482 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000482 2 Processing bmse000482 2 "Data analysis" bmse000482 2 "Peak picking" bmse000482 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000482 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000482 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000482 3 "Peak picking" bmse000482 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000482 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000482 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000482 4 "Peak picking" bmse000482 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000482 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000482 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000482 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/progesterone/nmr/bmse000482/1H/* "Time-domain (raw spectral data)" ? bmse000482 1 1 standards/progesterone/nmr/bmse000482/spectra_png/1H.png "Spectral image" ? bmse000482 1 2 standards/progesterone/nmr/bmse000482/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000482 1 2 standards/progesterone/nmr/bmse000482/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000482 1 3 standards/progesterone/nmr/bmse000482/13C/* "Time-domain (raw spectral data)" ? bmse000482 1 3 standards/progesterone/nmr/bmse000482/spectra_png/13C.png "Spectral image" ? bmse000482 1 4 standards/progesterone/nmr/bmse000482/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000482 1 4 standards/progesterone/nmr/bmse000482/spectra_png/DEPT_90.png "Spectral image" ? bmse000482 1 5 standards/progesterone/nmr/bmse000482/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000482 1 5 standards/progesterone/nmr/bmse000482/spectra_png/DEPT_135.png "Spectral image" ? bmse000482 1 6 standards/progesterone/nmr/bmse000482/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000482 1 6 standards/progesterone/nmr/bmse000482/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000482 1 7 standards/progesterone/nmr/bmse000482/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000482 1 7 standards/progesterone/nmr/bmse000482/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000482 1 8 standards/progesterone/nmr/bmse000482/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000482 1 8 standards/progesterone/nmr/bmse000482/spectra_png/HH_COSY.png "Spectral image" ? bmse000482 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000482 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000482 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000482 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000482 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000482 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000482 1 3 "1D 13C" 1 $sample_1 bmse000482 1 4 "1D DEPT90" 1 $sample_1 bmse000482 1 5 "1D DEPT135" 1 $sample_1 bmse000482 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000482 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000482 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000482 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000482 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 58.680 ? ? 1 ? ? ? C3 ? bmse000482 1 2 1 1 1 C4 C 13 46.589 ? ? 1 ? ? ? C4 ? bmse000482 1 3 1 1 1 C5 C 13 38.203 ? ? 1 ? ? ? C5 ? bmse000482 1 4 1 1 1 C6 C 13 56.301 ? ? 1 ? ? ? C6 ? bmse000482 1 5 1 1 1 C7 C 13 41.236 ? ? 1 ? ? ? C7 ? bmse000482 1 6 1 1 1 C8 C 13 66.164 ? ? 1 ? ? ? C8 ? bmse000482 1 7 1 1 1 C9 C 13 41.322 ? ? 1 ? ? ? C9 ? bmse000482 1 8 1 1 1 C10 C 13 23.682 ? ? 1 ? ? ? C10 ? bmse000482 1 9 1 1 1 C11 C 13 27.028 ? ? 1 ? ? ? C11 ? bmse000482 1 10 1 1 1 C12 C 13 35.721 ? ? 4 ? ? ? C12 ? bmse000482 1 11 1 1 1 C13 C 13 25.484 ? ? 1 ? ? ? C13 ? bmse000482 1 12 1 1 1 C14 C 13 173.634 ? ? 1 ? ? ? C14 ? bmse000482 1 13 1 1 1 C15 C 13 16.004 ? ? 1 ? ? ? C15 ? bmse000482 1 14 1 1 1 C16 C 13 33.957 ? ? 4 ? ? ? C16 ? bmse000482 1 15 1 1 1 C17 C 13 32.781 ? ? 4 ? ? ? C17 ? bmse000482 1 16 1 1 1 C18 C 13 20.036 ? ? 1 ? ? ? C18 ? bmse000482 1 17 1 1 1 C19 C 13 211.989 ? ? 1 ? ? ? C19 ? bmse000482 1 18 1 1 1 C20 C 13 31.895 ? ? 4 ? ? ? C20 ? bmse000482 1 19 1 1 1 C21 C 13 126.599 ? ? 1 ? ? ? C21 ? bmse000482 1 20 1 1 1 C22 C 13 202.120 ? ? 1 ? ? ? C22 ? bmse000482 1 21 1 1 1 C23 C 13 34.183 ? ? 1 ? ? ? C23 ? bmse000482 1 22 1 1 1 H24 H 1 1.191 ? ? 4 ? ? ? H24 ? bmse000482 1 23 1 1 1 H25 H 1 2.366 ? ? 4 ? ? ? H25 ? bmse000482 1 24 1 1 1 H26 H 1 1.028 ? ? 4 ? ? ? H26 ? bmse000482 1 25 1 1 1 H27 H 1 2.541 ? ? 1 ? ? ? H27 ? bmse000482 1 26 1 1 1 H28 H 1 2.049 ? ? 2 ? ? ? H28 ? bmse000482 1 27 1 1 1 H29 H 1 2.049 ? ? 2 ? ? ? H29 ? bmse000482 1 28 1 1 1 H30 H 1 1.588 ? ? 4 ? ? ? H30 ? bmse000482 1 29 1 1 1 H31 H 1 1.588 ? ? 4 ? ? ? H31 ? bmse000482 1 30 1 1 1 H32 H 1 1.268 ? ? 4 ? ? ? H32 ? bmse000482 1 31 1 1 1 H33 H 1 1.866 ? ? 4 ? ? ? H33 ? bmse000482 1 32 1 1 1 H34 H 1 2.190 ? ? 4 ? ? ? H34 ? bmse000482 1 33 1 1 1 H35 H 1 1.866 ? ? 4 ? ? ? H35 ? bmse000482 1 34 1 1 1 H36 H 1 1.588 ? ? 4 ? ? ? H36 ? bmse000482 1 35 1 1 1 H37 H 1 2.190 ? ? 4 ? ? ? H37 ? bmse000482 1 36 1 1 1 H38 H 1 0.669 ? ? 1 ? ? ? H38 ? bmse000482 1 37 1 1 1 H39 H 1 0.669 ? ? 1 ? ? ? H39 ? bmse000482 1 38 1 1 1 H40 H 1 0.669 ? ? 1 ? ? ? H40 ? bmse000482 1 39 1 1 1 H41 H 1 1.588 ? ? 4 ? ? ? H41 ? bmse000482 1 40 1 1 1 H42 H 1 1.268 ? ? 4 ? ? ? H42 ? bmse000482 1 41 1 1 1 H43 H 1 1.028 ? ? 4 ? ? ? H43 ? bmse000482 1 42 1 1 1 H44 H 1 2.366 ? ? 4 ? ? ? H44 ? bmse000482 1 43 1 1 1 H45 H 1 1.191 ? ? 1 ? ? ? H45 ? bmse000482 1 44 1 1 1 H46 H 1 1.191 ? ? 1 ? ? ? H46 ? bmse000482 1 45 1 1 1 H47 H 1 1.191 ? ? 1 ? ? ? H47 ? bmse000482 1 46 1 1 1 H48 H 1 2.190 ? ? 4 ? ? ? H48 ? bmse000482 1 47 1 1 1 H49 H 1 1.866 ? ? 4 ? ? ? H49 ? bmse000482 1 48 1 1 1 H50 H 1 5.735 ? ? 1 ? ? ? H50 ? bmse000482 1 49 1 1 1 H51 H 1 2.128 ? ? 1 ? ? ? H51 ? bmse000482 1 50 1 1 1 H52 H 1 2.128 ? ? 1 ? ? ? H52 ? bmse000482 1 51 1 1 1 H53 H 1 2.128 ? ? 1 ? ? ? H53 ? bmse000482 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 10 bmse000482 1 1 14 bmse000482 1 1 15 bmse000482 1 1 18 bmse000482 1 2 23 bmse000482 1 2 32 bmse000482 1 2 33 bmse000482 1 2 39 bmse000482 1 2 40 bmse000482 1 2 41 bmse000482 1 2 42 bmse000482 1 2 46 bmse000482 1 2 47 bmse000482 1 3 30 bmse000482 1 3 31 bmse000482 1 4 34 bmse000482 1 4 35 bmse000482 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000482 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000482 1 4 $software_4 ? ? bmse000482 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000482 1 2 ? ? bmse000482 1 3 ? ? bmse000482 1 4 ? ? bmse000482 1 5 ? ? bmse000482 1 6 ? ? bmse000482 1 7 ? ? bmse000482 1 8 ? ? bmse000482 1 9 ? ? bmse000482 1 10 ? ? bmse000482 1 11 ? ? bmse000482 1 12 ? ? bmse000482 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000482 1 2 1 ? integration bmse000482 1 3 4 ? integration bmse000482 1 4 1 ? integration bmse000482 1 5 3 ? integration bmse000482 1 6 2 ? integration bmse000482 1 7 1 ? integration bmse000482 1 8 7 ? integration bmse000482 1 9 1 ? integration bmse000482 1 10 4 ? integration bmse000482 1 11 2 ? integration bmse000482 1 12 3 ? integration bmse000482 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.735 ? s bmse000482 1 2 1 2.541 ? s bmse000482 1 3 1 2.366 ? s bmse000482 1 4 1 2.190 ? s bmse000482 1 5 1 2.128 ? s bmse000482 1 6 1 2.049 ? s bmse000482 1 7 1 1.866 ? s bmse000482 1 8 1 1.588 ? s bmse000482 1 9 1 1.268 ? s bmse000482 1 10 1 1.191 ? s bmse000482 1 11 1 1.028 ? s bmse000482 1 12 1 0.669 ? s bmse000482 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.735 ? ? ? 1 1 1 H50 ? bmse000482 1 2 1 ? ? 2.541 ? ? ? 1 1 1 H27 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H25 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H34 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H35 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H41 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H42 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H43 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H44 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H48 ? bmse000482 1 3 1 ? ? 2.366 ? ? ? 1 1 1 H49 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H36 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H37 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H25 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H34 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H35 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H41 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H42 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H43 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H44 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H48 ? bmse000482 1 4 1 ? ? 2.190 ? ? ? 1 1 1 H49 ? bmse000482 1 5 1 ? ? 2.128 ? ? ? 1 1 1 H51 ? bmse000482 1 5 1 ? ? 2.128 ? ? ? 1 1 1 H52 ? bmse000482 1 5 1 ? ? 2.128 ? ? ? 1 1 1 H53 ? bmse000482 1 6 1 ? ? 2.049 ? ? ? 1 1 1 H28 ? bmse000482 1 6 1 ? ? 2.049 ? ? ? 1 1 1 H29 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H32 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H33 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H25 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H34 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H35 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H41 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H42 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H43 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H44 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H48 ? bmse000482 1 7 1 ? ? 1.866 ? ? ? 1 1 1 H49 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H30 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H31 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H36 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H37 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H25 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H34 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H35 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H41 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H42 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H43 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H44 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H48 ? bmse000482 1 8 1 ? ? 1.588 ? ? ? 1 1 1 H49 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H32 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H33 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H25 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H34 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H35 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H41 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H42 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H43 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H44 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H48 ? bmse000482 1 9 1 ? ? 1.268 ? ? ? 1 1 1 H49 ? bmse000482 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H45 ? bmse000482 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H46 ? bmse000482 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H47 ? bmse000482 1 10 1 ? ? 1.191 ? ? ? 1 1 1 H24 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H26 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H25 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H34 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H35 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H41 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H42 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H43 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H44 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H48 ? bmse000482 1 11 1 ? ? 1.028 ? ? ? 1 1 1 H49 ? bmse000482 1 12 1 ? ? 0.669 ? ? ? 1 1 1 H38 ? bmse000482 1 12 1 ? ? 0.669 ? ? ? 1 1 1 H39 ? bmse000482 1 12 1 ? ? 0.669 ? ? ? 1 1 1 H40 ? bmse000482 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000482 1 2 ? ? bmse000482 1 3 ? ? bmse000482 1 4 ? ? bmse000482 1 5 ? ? bmse000482 1 6 ? ? bmse000482 1 7 ? ? bmse000482 1 8 ? ? bmse000482 1 9 ? ? bmse000482 1 10 ? ? bmse000482 1 11 ? ? bmse000482 1 12 ? ? bmse000482 1 13 ? ? bmse000482 1 14 ? ? bmse000482 1 15 ? ? bmse000482 1 16 ? ? bmse000482 1 17 ? ? bmse000482 1 18 ? ? bmse000482 1 19 ? ? bmse000482 1 20 ? ? bmse000482 1 21 ? ? bmse000482 1 22 ? ? bmse000482 1 23 ? ? bmse000482 1 24 ? ? bmse000482 1 25 ? ? bmse000482 1 26 ? ? bmse000482 1 27 ? ? bmse000482 1 28 ? ? bmse000482 1 29 ? ? bmse000482 1 30 ? ? bmse000482 1 31 ? ? bmse000482 1 32 ? ? bmse000482 1 33 ? ? bmse000482 1 34 ? ? bmse000482 1 35 ? ? bmse000482 1 36 ? ? bmse000482 1 37 ? ? bmse000482 1 38 ? ? bmse000482 1 39 ? ? bmse000482 1 40 ? ? bmse000482 1 41 ? ? bmse000482 1 42 ? ? bmse000482 1 43 ? ? bmse000482 1 44 ? ? bmse000482 1 45 ? ? bmse000482 1 46 ? ? bmse000482 1 47 ? ? bmse000482 1 48 ? ? bmse000482 1 49 ? ? bmse000482 1 50 ? ? bmse000482 1 51 ? ? bmse000482 1 52 ? ? bmse000482 1 53 ? ? bmse000482 1 54 ? ? bmse000482 1 55 ? ? bmse000482 1 56 ? ? bmse000482 1 57 ? ? bmse000482 1 58 ? ? bmse000482 1 59 ? ? bmse000482 1 60 ? ? bmse000482 1 61 ? ? bmse000482 1 62 ? ? bmse000482 1 63 ? ? bmse000482 1 64 ? ? bmse000482 1 65 ? ? bmse000482 1 66 ? ? bmse000482 1 67 ? ? bmse000482 1 68 ? ? bmse000482 1 69 ? ? bmse000482 1 70 ? ? bmse000482 1 71 ? ? bmse000482 1 72 ? ? bmse000482 1 73 ? ? bmse000482 1 74 ? ? bmse000482 1 75 ? ? bmse000482 1 76 ? ? bmse000482 1 77 ? ? bmse000482 1 78 ? ? bmse000482 1 79 ? ? bmse000482 1 80 ? ? bmse000482 1 81 ? ? bmse000482 1 82 ? ? bmse000482 1 83 ? ? bmse000482 1 84 ? ? bmse000482 1 85 ? ? bmse000482 1 86 ? ? bmse000482 1 87 ? ? bmse000482 1 88 ? ? bmse000482 1 89 ? ? bmse000482 1 90 ? ? bmse000482 1 91 ? ? bmse000482 1 92 ? ? bmse000482 1 93 ? ? bmse000482 1 94 ? ? bmse000482 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 16.338 ? Height bmse000482 1 2 6.096 ? Height bmse000482 1 3 12.417 ? Height bmse000482 1 4 6.269 ? Height bmse000482 1 5 2.687 ? Height bmse000482 1 6 2.999 ? Height bmse000482 1 7 8.606 ? Height bmse000482 1 8 8.963 ? Height bmse000482 1 9 11.937 ? Height bmse000482 1 10 12.156 ? Height bmse000482 1 11 9.940 ? Height bmse000482 1 12 11.255 ? Height bmse000482 1 13 7.633 ? Height bmse000482 1 14 3.525 ? Height bmse000482 1 15 4.469 ? Height bmse000482 1 16 3.076 ? Height bmse000482 1 17 6.672 ? Height bmse000482 1 18 8.614 ? Height bmse000482 1 19 7.200 ? Height bmse000482 1 20 4.753 ? Height bmse000482 1 21 5.589 ? Height bmse000482 1 22 4.334 ? Height bmse000482 1 23 3.313 ? Height bmse000482 1 24 6.552 ? Height bmse000482 1 25 6.522 ? Height bmse000482 1 26 6.644 ? Height bmse000482 1 27 3.224 ? Height bmse000482 1 28 3.132 ? Height bmse000482 1 29 97.521 ? Height bmse000482 1 30 8.476 ? Height bmse000482 1 31 9.009 ? Height bmse000482 1 32 11.971 ? Height bmse000482 1 33 9.198 ? Height bmse000482 1 34 6.353 ? Height bmse000482 1 35 6.885 ? Height bmse000482 1 36 7.495 ? Height bmse000482 1 37 5.605 ? Height bmse000482 1 38 4.727 ? Height bmse000482 1 39 5.683 ? Height bmse000482 1 40 4.974 ? Height bmse000482 1 41 4.619 ? Height bmse000482 1 42 9.117 ? Height bmse000482 1 43 5.869 ? Height bmse000482 1 44 7.509 ? Height bmse000482 1 45 6.054 ? Height bmse000482 1 46 11.736 ? Height bmse000482 1 47 15.234 ? Height bmse000482 1 48 10.705 ? Height bmse000482 1 49 9.555 ? Height bmse000482 1 50 9.987 ? Height bmse000482 1 51 5.926 ? Height bmse000482 1 52 6.103 ? Height bmse000482 1 53 7.661 ? Height bmse000482 1 54 6.907 ? Height bmse000482 1 55 7.913 ? Height bmse000482 1 56 8.782 ? Height bmse000482 1 57 3.016 ? Height bmse000482 1 58 2.833 ? Height bmse000482 1 59 5.899 ? Height bmse000482 1 60 5.894 ? Height bmse000482 1 61 6.607 ? Height bmse000482 1 62 6.179 ? Height bmse000482 1 63 3.033 ? Height bmse000482 1 64 2.770 ? Height bmse000482 1 65 5.379 ? Height bmse000482 1 66 5.258 ? Height bmse000482 1 67 21.554 ? Height bmse000482 1 68 15.616 ? Height bmse000482 1 69 2.189 ? Height bmse000482 1 70 2.263 ? Height bmse000482 1 71 4.985 ? Height bmse000482 1 72 5.815 ? Height bmse000482 1 73 5.081 ? Height bmse000482 1 74 7.297 ? Height bmse000482 1 75 4.307 ? Height bmse000482 1 76 102.501 ? Height bmse000482 1 77 7.152 ? Height bmse000482 1 78 4.682 ? Height bmse000482 1 79 3.749 ? Height bmse000482 1 80 2.605 ? Height bmse000482 1 81 2.757 ? Height bmse000482 1 82 5.452 ? Height bmse000482 1 83 5.426 ? Height bmse000482 1 84 5.229 ? Height bmse000482 1 85 5.143 ? Height bmse000482 1 86 2.741 ? Height bmse000482 1 87 2.691 ? Height bmse000482 1 88 3.327 ? Height bmse000482 1 89 4.632 ? Height bmse000482 1 90 5.806 ? Height bmse000482 1 91 6.416 ? Height bmse000482 1 92 3.561 ? Height bmse000482 1 93 3.109 ? Height bmse000482 1 94 97.918 ? Height bmse000482 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.735 ? bmse000482 1 2 1 2.559 ? bmse000482 1 3 1 2.541 ? bmse000482 1 4 1 2.522 ? bmse000482 1 5 1 2.468 ? bmse000482 1 6 1 2.457 ? bmse000482 1 7 1 2.434 ? bmse000482 1 8 1 2.425 ? bmse000482 1 9 1 2.406 ? bmse000482 1 10 1 2.395 ? bmse000482 1 11 1 2.371 ? bmse000482 1 12 1 2.365 ? bmse000482 1 13 1 2.356 ? bmse000482 1 14 1 2.338 ? bmse000482 1 15 1 2.330 ? bmse000482 1 16 1 2.323 ? bmse000482 1 17 1 2.304 ? bmse000482 1 18 1 2.297 ? bmse000482 1 19 1 2.292 ? bmse000482 1 20 1 2.275 ? bmse000482 1 21 1 2.271 ? bmse000482 1 22 1 2.263 ? bmse000482 1 23 1 2.221 ? bmse000482 1 24 1 2.203 ? bmse000482 1 25 1 2.198 ? bmse000482 1 26 1 2.179 ? bmse000482 1 27 1 2.157 ? bmse000482 1 28 1 2.152 ? bmse000482 1 29 1 2.128 ? bmse000482 1 30 1 2.084 ? bmse000482 1 31 1 2.079 ? bmse000482 1 32 1 2.063 ? bmse000482 1 33 1 2.056 ? bmse000482 1 34 1 2.046 ? bmse000482 1 35 1 2.036 ? bmse000482 1 36 1 2.029 ? bmse000482 1 37 1 2.020 ? bmse000482 1 38 1 1.883 ? bmse000482 1 39 1 1.879 ? bmse000482 1 40 1 1.874 ? bmse000482 1 41 1 1.865 ? bmse000482 1 42 1 1.849 ? bmse000482 1 43 1 1.749 ? bmse000482 1 44 1 1.736 ? bmse000482 1 45 1 1.730 ? bmse000482 1 46 1 1.720 ? bmse000482 1 47 1 1.711 ? bmse000482 1 48 1 1.702 ? bmse000482 1 49 1 1.693 ? bmse000482 1 50 1 1.684 ? bmse000482 1 51 1 1.674 ? bmse000482 1 52 1 1.668 ? bmse000482 1 53 1 1.655 ? bmse000482 1 54 1 1.648 ? bmse000482 1 55 1 1.637 ? bmse000482 1 56 1 1.630 ? bmse000482 1 57 1 1.600 ? bmse000482 1 58 1 1.594 ? bmse000482 1 59 1 1.578 ? bmse000482 1 60 1 1.571 ? bmse000482 1 61 1 1.556 ? bmse000482 1 62 1 1.549 ? bmse000482 1 63 1 1.534 ? bmse000482 1 64 1 1.527 ? bmse000482 1 65 1 1.479 ? bmse000482 1 66 1 1.475 ? bmse000482 1 67 1 1.456 ? bmse000482 1 68 1 1.439 ? bmse000482 1 69 1 1.312 ? bmse000482 1 70 1 1.300 ? bmse000482 1 71 1 1.288 ? bmse000482 1 72 1 1.276 ? bmse000482 1 73 1 1.263 ? bmse000482 1 74 1 1.252 ? bmse000482 1 75 1 1.241 ? bmse000482 1 76 1 1.191 ? bmse000482 1 77 1 1.168 ? bmse000482 1 78 1 1.157 ? bmse000482 1 79 1 1.142 ? bmse000482 1 80 1 1.104 ? bmse000482 1 81 1 1.096 ? bmse000482 1 82 1 1.079 ? bmse000482 1 83 1 1.072 ? bmse000482 1 84 1 1.053 ? bmse000482 1 85 1 1.045 ? bmse000482 1 86 1 1.028 ? bmse000482 1 87 1 1.019 ? bmse000482 1 88 1 1.012 ? bmse000482 1 89 1 1.004 ? bmse000482 1 90 1 0.988 ? bmse000482 1 91 1 0.981 ? bmse000482 1 92 1 0.967 ? bmse000482 1 93 1 0.960 ? bmse000482 1 94 1 0.670 ? bmse000482 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000482 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000482 2 4 $software_4 ? ? bmse000482 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000482 2 2 ? ? bmse000482 2 3 ? ? bmse000482 2 4 ? ? bmse000482 2 5 ? ? bmse000482 2 6 ? ? bmse000482 2 7 ? ? bmse000482 2 8 ? ? bmse000482 2 9 ? ? bmse000482 2 10 ? ? bmse000482 2 11 ? ? bmse000482 2 12 ? ? bmse000482 2 13 ? ? bmse000482 2 14 ? ? bmse000482 2 15 ? ? bmse000482 2 16 ? ? bmse000482 2 17 ? ? bmse000482 2 18 ? ? bmse000482 2 19 ? ? bmse000482 2 20 ? ? bmse000482 2 21 ? ? bmse000482 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 209.329 ? ? bmse000482 2 2 1 199.460 ? ? bmse000482 2 3 1 170.974 ? ? bmse000482 2 4 1 123.939 ? ? bmse000482 2 5 1 63.504 ? ? bmse000482 2 6 1 56.020 ? ? bmse000482 2 7 1 53.641 ? ? bmse000482 2 8 1 43.929 ? ? bmse000482 2 9 1 38.662 ? ? bmse000482 2 10 1 38.576 ? ? bmse000482 2 11 1 35.721 ? ? bmse000482 2 12 1 35.543 ? ? bmse000482 2 13 1 33.957 ? ? bmse000482 2 14 1 32.781 ? ? bmse000482 2 15 1 31.895 ? ? bmse000482 2 16 1 31.523 ? ? bmse000482 2 17 1 24.368 ? ? bmse000482 2 18 1 22.824 ? ? bmse000482 2 19 1 21.022 ? ? bmse000482 2 20 1 17.376 ? ? bmse000482 2 21 1 13.344 ? ? bmse000482 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 209.329 ? ? ? 1 1 1 C19 ? bmse000482 2 2 1 ? ? 199.460 ? ? ? 1 1 1 C22 ? bmse000482 2 3 1 ? ? 170.974 ? ? ? 1 1 1 C14 ? bmse000482 2 4 1 ? ? 123.939 ? ? ? 1 1 1 C21 ? bmse000482 2 5 1 ? ? 63.504 ? ? ? 1 1 1 C8 ? bmse000482 2 6 1 ? ? 56.020 ? ? ? 1 1 1 C3 ? bmse000482 2 7 1 ? ? 53.641 ? ? ? 1 1 1 C6 ? bmse000482 2 8 1 ? ? 43.929 ? ? ? 1 1 1 C4 ? bmse000482 2 9 1 ? ? 38.662 ? ? ? 1 1 1 C9 ? bmse000482 2 10 1 ? ? 38.576 ? ? ? 1 1 1 C7 ? bmse000482 2 11 1 ? ? 35.721 ? ? ? 1 1 1 C12 ? bmse000482 2 11 1 ? ? 35.721 ? ? ? 1 1 1 C16 ? bmse000482 2 11 1 ? ? 35.721 ? ? ? 1 1 1 C17 ? bmse000482 2 11 1 ? ? 35.721 ? ? ? 1 1 1 C20 ? bmse000482 2 12 1 ? ? 35.543 ? ? ? 1 1 1 C5 ? bmse000482 2 13 1 ? ? 33.957 ? ? ? 1 1 1 C12 ? bmse000482 2 13 1 ? ? 33.957 ? ? ? 1 1 1 C16 ? bmse000482 2 13 1 ? ? 33.957 ? ? ? 1 1 1 C17 ? bmse000482 2 13 1 ? ? 33.957 ? ? ? 1 1 1 C20 ? bmse000482 2 14 1 ? ? 32.781 ? ? ? 1 1 1 C12 ? bmse000482 2 14 1 ? ? 32.781 ? ? ? 1 1 1 C16 ? bmse000482 2 14 1 ? ? 32.781 ? ? ? 1 1 1 C17 ? bmse000482 2 14 1 ? ? 32.781 ? ? ? 1 1 1 C20 ? bmse000482 2 15 1 ? ? 31.895 ? ? ? 1 1 1 C12 ? bmse000482 2 15 1 ? ? 31.895 ? ? ? 1 1 1 C16 ? bmse000482 2 15 1 ? ? 31.895 ? ? ? 1 1 1 C17 ? bmse000482 2 15 1 ? ? 31.895 ? ? ? 1 1 1 C20 ? bmse000482 2 16 1 ? ? 31.523 ? ? ? 1 1 1 C23 ? bmse000482 2 17 1 ? ? 24.368 ? ? ? 1 1 1 C11 ? bmse000482 2 18 1 ? ? 22.824 ? ? ? 1 1 1 C13 ? bmse000482 2 19 1 ? ? 21.022 ? ? ? 1 1 1 C10 ? bmse000482 2 20 1 ? ? 17.376 ? ? ? 1 1 1 C18 ? bmse000482 2 21 1 ? ? 13.344 ? ? ? 1 1 1 C15 ? bmse000482 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000482 2 2 ? ? bmse000482 2 3 ? ? bmse000482 2 4 ? ? bmse000482 2 5 ? ? bmse000482 2 6 ? ? bmse000482 2 7 ? ? bmse000482 2 8 ? ? bmse000482 2 9 ? ? bmse000482 2 10 ? ? bmse000482 2 11 ? ? bmse000482 2 12 ? ? bmse000482 2 13 ? ? bmse000482 2 14 ? ? bmse000482 2 15 ? ? bmse000482 2 16 ? ? bmse000482 2 17 ? ? bmse000482 2 18 ? ? bmse000482 2 19 ? ? bmse000482 2 20 ? ? bmse000482 2 21 ? ? bmse000482 2 22 ? ? bmse000482 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 33.188 ? Height bmse000482 2 2 33.277 ? Height bmse000482 2 3 36.195 ? Height bmse000482 2 4 102.010 ? Height bmse000482 2 5 81.273 ? Height bmse000482 2 6 85.632 ? Height bmse000482 2 7 85.594 ? Height bmse000482 2 8 40.695 ? Height bmse000482 2 9 74.832 ? Height bmse000482 2 10 46.576 ? Height bmse000482 2 11 67.462 ? Height bmse000482 2 12 72.037 ? Height bmse000482 2 13 80.695 ? Height bmse000482 2 14 86.141 ? Height bmse000482 2 15 70.895 ? Height bmse000482 2 16 41.842 ? Height bmse000482 2 17 72.932 ? Height bmse000482 2 18 66.295 ? Height bmse000482 2 19 77.253 ? Height bmse000482 2 20 77.348 ? Height bmse000482 2 21 52.494 ? Height bmse000482 2 22 51.928 ? Height bmse000482 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 209.325 ? bmse000482 2 2 1 199.464 ? bmse000482 2 3 1 170.977 ? bmse000482 2 4 1 123.947 ? bmse000482 2 5 1 63.518 ? bmse000482 2 6 1 56.037 ? bmse000482 2 7 1 53.654 ? bmse000482 2 8 1 43.939 ? bmse000482 2 9 1 38.679 ? bmse000482 2 10 1 38.594 ? bmse000482 2 11 1 35.738 ? bmse000482 2 12 1 35.565 ? bmse000482 2 13 1 33.974 ? bmse000482 2 14 1 32.806 ? bmse000482 2 15 1 31.913 ? bmse000482 2 16 1 31.538 ? bmse000482 2 17 1 24.389 ? bmse000482 2 18 1 22.846 ? bmse000482 2 19 1 21.041 ? bmse000482 2 20 1 17.399 ? bmse000482 2 21 1 13.371 ? bmse000482 2 22 1 13.356 ? bmse000482 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000482 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000482 3 4 $software_4 ? ? bmse000482 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000482 3 2 ? ? bmse000482 3 3 ? ? bmse000482 3 4 ? ? bmse000482 3 5 ? ? bmse000482 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.939 ? ? bmse000482 3 2 1 63.500 ? ? bmse000482 3 3 1 56.022 ? ? bmse000482 3 4 1 53.640 ? ? bmse000482 3 5 1 35.550 ? ? bmse000482 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 123.939 ? ? ? 1 1 1 C21 ? bmse000482 3 2 1 ? ? 63.500 ? ? ? 1 1 1 C8 ? bmse000482 3 3 1 ? ? 56.022 ? ? ? 1 1 1 C3 ? bmse000482 3 4 1 ? ? 53.640 ? ? ? 1 1 1 C6 ? bmse000482 3 5 1 ? ? 35.550 ? ? ? 1 1 1 C5 ? bmse000482 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000482 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000482 4 4 $software_4 ? ? bmse000482 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000482 4 2 ? ? bmse000482 4 3 ? ? bmse000482 4 4 ? ? bmse000482 4 5 ? ? bmse000482 4 6 ? ? bmse000482 4 7 ? ? bmse000482 4 8 ? ? bmse000482 4 9 ? ? bmse000482 4 10 ? ? bmse000482 4 11 ? ? bmse000482 4 12 ? ? bmse000482 4 13 ? ? bmse000482 4 14 ? ? bmse000482 4 15 ? ? bmse000482 4 16 ? ? bmse000482 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.939 ? positive ? ? bmse000482 4 2 1 63.500 ? positive ? ? bmse000482 4 3 1 56.022 ? positive ? ? bmse000482 4 4 1 53.640 ? positive ? ? bmse000482 4 5 1 38.664 ? negative ? ? bmse000482 4 6 1 35.726 ? negative ? ? bmse000482 4 7 1 35.550 ? positive ? ? bmse000482 4 8 1 33.962 ? negative ? ? bmse000482 4 9 1 32.788 ? negative ? ? bmse000482 4 10 1 31.896 ? negative ? ? bmse000482 4 11 1 31.523 ? positive ? ? bmse000482 4 12 1 24.369 ? negative ? ? bmse000482 4 13 1 22.830 ? negative ? ? bmse000482 4 14 1 21.024 ? negative ? ? bmse000482 4 15 1 17.376 ? positive ? ? bmse000482 4 16 1 13.349 ? positive ? ? bmse000482 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 123.939 ? ? ? 1 1 1 C21 ? bmse000482 4 2 1 ? ? 63.500 ? ? ? 1 1 1 C8 ? bmse000482 4 3 1 ? ? 56.022 ? ? ? 1 1 1 C3 ? bmse000482 4 4 1 ? ? 53.640 ? ? ? 1 1 1 C6 ? bmse000482 4 5 1 ? ? 38.664 ? ? ? 1 1 1 C9 ? bmse000482 4 6 1 ? ? 35.726 ? ? ? 1 1 1 C12 ? bmse000482 4 6 1 ? ? 35.726 ? ? ? 1 1 1 C16 ? bmse000482 4 6 1 ? ? 35.726 ? ? ? 1 1 1 C17 ? bmse000482 4 6 1 ? ? 35.726 ? ? ? 1 1 1 C20 ? bmse000482 4 7 1 ? ? 35.550 ? ? ? 1 1 1 C5 ? bmse000482 4 8 1 ? ? 33.962 ? ? ? 1 1 1 C12 ? bmse000482 4 8 1 ? ? 33.962 ? ? ? 1 1 1 C16 ? bmse000482 4 8 1 ? ? 33.962 ? ? ? 1 1 1 C17 ? bmse000482 4 8 1 ? ? 33.962 ? ? ? 1 1 1 C20 ? bmse000482 4 9 1 ? ? 32.788 ? ? ? 1 1 1 C12 ? bmse000482 4 9 1 ? ? 32.788 ? ? ? 1 1 1 C16 ? bmse000482 4 9 1 ? ? 32.788 ? ? ? 1 1 1 C17 ? bmse000482 4 9 1 ? ? 32.788 ? ? ? 1 1 1 C20 ? bmse000482 4 10 1 ? ? 31.896 ? ? ? 1 1 1 C12 ? bmse000482 4 10 1 ? ? 31.896 ? ? ? 1 1 1 C16 ? bmse000482 4 10 1 ? ? 31.896 ? ? ? 1 1 1 C17 ? bmse000482 4 10 1 ? ? 31.896 ? ? ? 1 1 1 C20 ? bmse000482 4 11 1 ? ? 31.523 ? ? ? 1 1 1 C23 ? bmse000482 4 12 1 ? ? 24.369 ? ? ? 1 1 1 C11 ? bmse000482 4 13 1 ? ? 22.830 ? ? ? 1 1 1 C13 ? bmse000482 4 14 1 ? ? 21.024 ? ? ? 1 1 1 C10 ? bmse000482 4 15 1 ? ? 17.376 ? ? ? 1 1 1 C18 ? bmse000482 4 16 1 ? ? 13.349 ? ? ? 1 1 1 C15 ? bmse000482 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6009.61538461538 ? ? bmse000482 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000482 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000482 5 3 $software_3 ? ? bmse000482 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000482 5 2 ? ? bmse000482 5 3 ? ? bmse000482 5 4 ? ? bmse000482 5 5 ? ? bmse000482 5 6 ? ? bmse000482 5 7 ? ? bmse000482 5 8 ? ? bmse000482 5 9 ? ? bmse000482 5 10 ? ? bmse000482 5 11 ? ? bmse000482 5 12 ? ? bmse000482 5 13 ? ? bmse000482 5 14 ? ? bmse000482 5 15 ? ? bmse000482 5 16 ? ? bmse000482 5 17 ? ? bmse000482 5 18 ? ? bmse000482 5 19 ? ? bmse000482 5 20 ? ? bmse000482 5 21 ? ? bmse000482 5 22 ? ? bmse000482 5 23 ? ? bmse000482 5 24 ? ? bmse000482 5 25 ? ? bmse000482 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.732 ? ? bmse000482 5 1 2 123.808 ? ? bmse000482 5 2 1 2.538 ? ? bmse000482 5 2 2 63.163 ? ? bmse000482 5 3 1 1.177 ? ? bmse000482 5 3 2 55.502 ? ? bmse000482 5 4 1 0.985 ? ? bmse000482 5 4 2 53.403 ? ? bmse000482 5 5 1 2.072 ? ? bmse000482 5 5 2 38.086 ? ? bmse000482 5 6 1 1.451 ? ? bmse000482 5 6 2 38.059 ? ? bmse000482 5 7 1 2.042 ? ? bmse000482 5 7 2 35.263 ? ? bmse000482 5 8 1 1.713 ? ? bmse000482 5 8 2 35.263 ? ? bmse000482 5 9 1 1.566 ? ? bmse000482 5 9 2 35.279 ? ? bmse000482 5 10 1 2.446 ? ? bmse000482 5 10 2 33.866 ? ? bmse000482 5 11 1 2.401 ? ? bmse000482 5 11 2 33.841 ? ? bmse000482 5 12 1 2.334 ? ? bmse000482 5 12 2 33.834 ? ? bmse000482 5 13 1 2.401 ? ? bmse000482 5 13 2 32.494 ? ? bmse000482 5 14 1 2.282 ? ? bmse000482 5 14 2 32.487 ? ? bmse000482 5 15 1 1.866 ? ? bmse000482 5 15 2 31.783 ? ? bmse000482 5 16 1 1.060 ? ? bmse000482 5 16 2 31.783 ? ? bmse000482 5 17 1 2.126 ? ? bmse000482 5 17 2 31.086 ? ? bmse000482 5 18 1 1.729 ? ? bmse000482 5 18 2 24.113 ? ? bmse000482 5 19 1 1.274 ? ? bmse000482 5 19 2 24.113 ? ? bmse000482 5 20 1 2.191 ? ? bmse000482 5 20 2 22.674 ? ? bmse000482 5 21 1 1.683 ? ? bmse000482 5 21 2 22.679 ? ? bmse000482 5 22 1 1.629 ? ? bmse000482 5 22 2 20.634 ? ? bmse000482 5 23 1 1.457 ? ? bmse000482 5 23 2 20.634 ? ? bmse000482 5 24 1 1.190 ? ? bmse000482 5 24 2 17.146 ? ? bmse000482 5 25 1 0.669 ? ? bmse000482 5 25 2 12.960 ? ? bmse000482 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.732 ? ? ? 1 1 1 H50 ? bmse000482 5 1 2 ? ? 123.808 ? ? ? 1 1 1 C21 ? bmse000482 5 2 1 ? ? 2.538 ? ? ? 1 1 1 H27 ? bmse000482 5 2 2 ? ? 63.163 ? ? ? 1 1 1 C8 ? bmse000482 5 3 1 ? ? 1.177 ? ? ? 1 1 1 H24 ? bmse000482 5 3 2 ? ? 55.502 ? ? ? 1 1 1 C3 "Long range coupling with peak(s) to c5, 11" bmse000482 5 4 1 ? ? 0.985 ? ? ? 1 1 1 H26 ? bmse000482 5 4 2 ? ? 53.403 ? ? ? 1 1 1 C6 "Long range coupling with peak(s) to c 5, 10" bmse000482 5 5 1 ? ? 2.072 ? ? ? 1 1 1 H28 ? bmse000482 5 5 1 ? ? 2.072 ? ? ? 1 1 1 H29 ? bmse000482 5 5 2 ? ? 38.086 ? ? ? 1 1 1 C9 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H25 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H34 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H35 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H41 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H42 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H43 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H44 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H48 ? bmse000482 5 6 1 ? ? 1.451 ? ? ? 1 1 1 H49 ? bmse000482 5 6 2 ? ? 38.059 ? ? ? 1 1 1 C5 ? bmse000482 5 6 2 ? ? 38.059 ? ? ? 1 1 1 C12 ? bmse000482 5 6 2 ? ? 38.059 ? ? ? 1 1 1 C16 ? bmse000482 5 6 2 ? ? 38.059 ? ? ? 1 1 1 C17 ? bmse000482 5 6 2 ? ? 38.059 ? ? ? 1 1 1 C20 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H25 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H34 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H35 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H41 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H42 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H43 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H44 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H48 ? bmse000482 5 7 1 ? ? 2.042 ? ? ? 1 1 1 H49 ? bmse000482 5 7 2 ? ? 35.263 ? ? ? 1 1 1 C5 ? bmse000482 5 7 2 ? ? 35.263 ? ? ? 1 1 1 C12 ? bmse000482 5 7 2 ? ? 35.263 ? ? ? 1 1 1 C16 ? bmse000482 5 7 2 ? ? 35.263 ? ? ? 1 1 1 C17 ? bmse000482 5 7 2 ? ? 35.263 ? ? ? 1 1 1 C20 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H25 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H34 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H35 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H41 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H42 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H43 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H44 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H48 ? bmse000482 5 8 1 ? ? 1.713 ? ? ? 1 1 1 H49 ? bmse000482 5 8 2 ? ? 35.263 ? ? ? 1 1 1 C5 ? bmse000482 5 8 2 ? ? 35.263 ? ? ? 1 1 1 C12 ? bmse000482 5 8 2 ? ? 35.263 ? ? ? 1 1 1 C16 ? bmse000482 5 8 2 ? ? 35.263 ? ? ? 1 1 1 C17 ? bmse000482 5 8 2 ? ? 35.263 ? ? ? 1 1 1 C20 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H25 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H34 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H35 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H41 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H42 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H43 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H44 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H48 ? bmse000482 5 9 1 ? ? 1.566 ? ? ? 1 1 1 H49 ? bmse000482 5 9 2 ? ? 35.279 ? ? ? 1 1 1 C5 ? bmse000482 5 9 2 ? ? 35.279 ? ? ? 1 1 1 C12 ? bmse000482 5 9 2 ? ? 35.279 ? ? ? 1 1 1 C16 ? bmse000482 5 9 2 ? ? 35.279 ? ? ? 1 1 1 C17 ? bmse000482 5 9 2 ? ? 35.279 ? ? ? 1 1 1 C20 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H25 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H34 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H35 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H41 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H42 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H43 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H44 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H48 ? bmse000482 5 10 1 ? ? 2.446 ? ? ? 1 1 1 H49 ? bmse000482 5 10 2 ? ? 33.866 ? ? ? 1 1 1 C5 ? bmse000482 5 10 2 ? ? 33.866 ? ? ? 1 1 1 C12 ? bmse000482 5 10 2 ? ? 33.866 ? ? ? 1 1 1 C16 ? bmse000482 5 10 2 ? ? 33.866 ? ? ? 1 1 1 C17 ? bmse000482 5 10 2 ? ? 33.866 ? ? ? 1 1 1 C20 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H25 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H34 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H35 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H41 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H42 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H43 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H44 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H48 ? bmse000482 5 11 1 ? ? 2.401 ? ? ? 1 1 1 H49 ? bmse000482 5 11 2 ? ? 33.841 ? ? ? 1 1 1 C5 ? bmse000482 5 11 2 ? ? 33.841 ? ? ? 1 1 1 C12 ? bmse000482 5 11 2 ? ? 33.841 ? ? ? 1 1 1 C16 ? bmse000482 5 11 2 ? ? 33.841 ? ? ? 1 1 1 C17 ? bmse000482 5 11 2 ? ? 33.841 ? ? ? 1 1 1 C20 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H25 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H34 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H35 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H41 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H42 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H43 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H44 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H48 ? bmse000482 5 12 1 ? ? 2.334 ? ? ? 1 1 1 H49 ? bmse000482 5 12 2 ? ? 33.834 ? ? ? 1 1 1 C5 ? bmse000482 5 12 2 ? ? 33.834 ? ? ? 1 1 1 C12 ? bmse000482 5 12 2 ? ? 33.834 ? ? ? 1 1 1 C16 ? bmse000482 5 12 2 ? ? 33.834 ? ? ? 1 1 1 C17 ? bmse000482 5 12 2 ? ? 33.834 ? ? ? 1 1 1 C20 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H25 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H34 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H35 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H41 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H42 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H43 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H44 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H48 ? bmse000482 5 13 1 ? ? 2.401 ? ? ? 1 1 1 H49 ? bmse000482 5 13 2 ? ? 32.494 ? ? ? 1 1 1 C5 ? bmse000482 5 13 2 ? ? 32.494 ? ? ? 1 1 1 C12 ? bmse000482 5 13 2 ? ? 32.494 ? ? ? 1 1 1 C16 ? bmse000482 5 13 2 ? ? 32.494 ? ? ? 1 1 1 C17 ? bmse000482 5 13 2 ? ? 32.494 ? ? ? 1 1 1 C20 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H25 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H34 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H35 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H41 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H42 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H43 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H44 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H48 ? bmse000482 5 14 1 ? ? 2.282 ? ? ? 1 1 1 H49 ? bmse000482 5 14 2 ? ? 32.487 ? ? ? 1 1 1 C5 ? bmse000482 5 14 2 ? ? 32.487 ? ? ? 1 1 1 C12 ? bmse000482 5 14 2 ? ? 32.487 ? ? ? 1 1 1 C16 ? bmse000482 5 14 2 ? ? 32.487 ? ? ? 1 1 1 C17 ? bmse000482 5 14 2 ? ? 32.487 ? ? ? 1 1 1 C20 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H25 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H34 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H35 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H41 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H42 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H43 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H44 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H48 ? bmse000482 5 15 1 ? ? 1.866 ? ? ? 1 1 1 H49 ? bmse000482 5 15 2 ? ? 31.783 ? ? ? 1 1 1 C5 ? bmse000482 5 15 2 ? ? 31.783 ? ? ? 1 1 1 C12 ? bmse000482 5 15 2 ? ? 31.783 ? ? ? 1 1 1 C16 ? bmse000482 5 15 2 ? ? 31.783 ? ? ? 1 1 1 C17 ? bmse000482 5 15 2 ? ? 31.783 ? ? ? 1 1 1 C20 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H25 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H34 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H35 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H41 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H42 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H43 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H44 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H48 ? bmse000482 5 16 1 ? ? 1.060 ? ? ? 1 1 1 H49 ? bmse000482 5 16 2 ? ? 31.783 ? ? ? 1 1 1 C5 ? bmse000482 5 16 2 ? ? 31.783 ? ? ? 1 1 1 C12 ? bmse000482 5 16 2 ? ? 31.783 ? ? ? 1 1 1 C16 ? bmse000482 5 16 2 ? ? 31.783 ? ? ? 1 1 1 C17 ? bmse000482 5 16 2 ? ? 31.783 ? ? ? 1 1 1 C20 ? bmse000482 5 17 1 ? ? 2.126 ? ? ? 1 1 1 H51 ? bmse000482 5 17 1 ? ? 2.126 ? ? ? 1 1 1 H52 ? bmse000482 5 17 1 ? ? 2.126 ? ? ? 1 1 1 H53 ? bmse000482 5 17 2 ? ? 31.086 ? ? ? 1 1 1 C23 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H32 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H33 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H25 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H34 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H35 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H41 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H42 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H43 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H44 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H48 ? bmse000482 5 18 1 ? ? 1.729 ? ? ? 1 1 1 H49 ? bmse000482 5 18 2 ? ? 24.113 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c 3" bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H32 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H33 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H25 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H34 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H35 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H41 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H42 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H43 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H44 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H48 ? bmse000482 5 19 1 ? ? 1.274 ? ? ? 1 1 1 H49 ? bmse000482 5 19 2 ? ? 24.113 ? ? ? 1 1 1 C11 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H36 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H37 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H25 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H34 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H35 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H41 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H42 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H43 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H44 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H48 ? bmse000482 5 20 1 ? ? 2.191 ? ? ? 1 1 1 H49 ? bmse000482 5 20 2 ? ? 22.674 ? ? ? 1 1 1 C13 "Long range coupling with peak(s) to c 8" bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H36 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H37 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H25 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H34 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H35 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H41 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H42 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H43 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H44 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H48 ? bmse000482 5 21 1 ? ? 1.683 ? ? ? 1 1 1 H49 ? bmse000482 5 21 2 ? ? 22.679 ? ? ? 1 1 1 C13 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H30 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H31 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H25 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H34 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H35 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H41 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H42 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H43 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H44 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H48 ? bmse000482 5 22 1 ? ? 1.629 ? ? ? 1 1 1 H49 ? bmse000482 5 22 2 ? ? 20.634 ? ? ? 1 1 1 C10 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H30 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H31 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H25 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H34 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H35 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H41 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H42 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H43 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H44 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H48 ? bmse000482 5 23 1 ? ? 1.457 ? ? ? 1 1 1 H49 ? bmse000482 5 23 2 ? ? 20.634 ? ? ? 1 1 1 C10 ? bmse000482 5 24 1 ? ? 1.190 ? ? ? 1 1 1 H45 ? bmse000482 5 24 1 ? ? 1.190 ? ? ? 1 1 1 H46 ? bmse000482 5 24 1 ? ? 1.190 ? ? ? 1 1 1 H47 ? bmse000482 5 24 2 ? ? 17.146 ? ? ? 1 1 1 C18 ? bmse000482 5 25 1 ? ? 0.669 ? ? ? 1 1 1 H38 ? bmse000482 5 25 1 ? ? 0.669 ? ? ? 1 1 1 H39 ? bmse000482 5 25 1 ? ? 0.669 ? ? ? 1 1 1 H40 ? bmse000482 5 25 2 ? ? 12.960 ? ? ? 1 1 1 C15 ? bmse000482 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6510.41666666667 ? ? bmse000482 6 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000482 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000482 6 3 $software_3 ? ? bmse000482 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000482 6 2 ? ? bmse000482 6 3 ? ? bmse000482 6 4 ? ? bmse000482 6 5 ? ? bmse000482 6 6 ? ? bmse000482 6 7 ? ? bmse000482 6 8 ? ? bmse000482 6 9 ? ? bmse000482 6 10 ? ? bmse000482 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.147 ? ? bmse000482 6 1 2 209.833 ? ? bmse000482 6 2 1 2.150 ? ? bmse000482 6 2 2 63.360 ? ? bmse000482 6 3 1 0.687 ? ? bmse000482 6 3 2 36.360 ? ? bmse000482 6 4 1 0.687 ? ? bmse000482 6 4 2 55.951 ? ? bmse000482 6 5 1 0.687 ? ? bmse000482 6 5 2 44.118 ? ? bmse000482 6 6 1 0.687 ? ? bmse000482 6 6 2 38.665 ? ? bmse000482 6 7 1 1.221 ? ? bmse000482 6 7 2 171.665 ? ? bmse000482 6 8 1 1.212 ? ? bmse000482 6 8 2 53.508 ? ? bmse000482 6 9 1 1.208 ? ? bmse000482 6 9 2 38.685 ? ? bmse000482 6 10 1 1.208 ? ? bmse000482 6 10 2 35.341 ? ? bmse000482 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 2.147 ? ? ? 1 1 1 H51 ? bmse000482 6 1 1 ? ? 2.147 ? ? ? 1 1 1 H52 ? bmse000482 6 1 1 ? ? 2.147 ? ? ? 1 1 1 H53 ? bmse000482 6 1 2 ? ? 209.833 ? ? ? 1 1 1 C19 ? bmse000482 6 2 1 ? ? 2.150 ? ? ? 1 1 1 H51 ? bmse000482 6 2 1 ? ? 2.150 ? ? ? 1 1 1 H52 ? bmse000482 6 2 1 ? ? 2.150 ? ? ? 1 1 1 H53 ? bmse000482 6 2 2 ? ? 63.360 ? ? ? 1 1 1 C8 ? bmse000482 6 3 1 ? ? 0.687 ? ? ? 1 1 1 H38 ? bmse000482 6 3 1 ? ? 0.687 ? ? ? 1 1 1 H39 ? bmse000482 6 3 1 ? ? 0.687 ? ? ? 1 1 1 H40 ? bmse000482 6 3 2 ? ? 36.360 ? ? ? 1 1 1 C8 ? bmse000482 6 4 1 ? ? 0.687 ? ? ? 1 1 1 H38 ? bmse000482 6 4 1 ? ? 0.687 ? ? ? 1 1 1 H39 ? bmse000482 6 4 1 ? ? 0.687 ? ? ? 1 1 1 H40 ? bmse000482 6 4 2 ? ? 55.951 ? ? ? 1 1 1 C3 ? bmse000482 6 5 1 ? ? 0.687 ? ? ? 1 1 1 H38 ? bmse000482 6 5 1 ? ? 0.687 ? ? ? 1 1 1 H39 ? bmse000482 6 5 1 ? ? 0.687 ? ? ? 1 1 1 H40 ? bmse000482 6 5 2 ? ? 44.118 ? ? ? 1 1 1 C4 ? bmse000482 6 6 1 ? ? 0.687 ? ? ? 1 1 1 H38 ? bmse000482 6 6 1 ? ? 0.687 ? ? ? 1 1 1 H39 ? bmse000482 6 6 1 ? ? 0.687 ? ? ? 1 1 1 H40 ? bmse000482 6 6 2 ? ? 38.665 ? ? ? 1 1 1 C9 ? bmse000482 6 7 1 ? ? 1.221 ? ? ? 1 1 1 H45 ? bmse000482 6 7 1 ? ? 1.221 ? ? ? 1 1 1 H46 ? bmse000482 6 7 1 ? ? 1.221 ? ? ? 1 1 1 H47 ? bmse000482 6 7 2 ? ? 171.665 ? ? ? 1 1 1 C14 ? bmse000482 6 8 1 ? ? 1.212 ? ? ? 1 1 1 H45 ? bmse000482 6 8 1 ? ? 1.212 ? ? ? 1 1 1 H46 ? bmse000482 6 8 1 ? ? 1.212 ? ? ? 1 1 1 H47 ? bmse000482 6 8 2 ? ? 53.508 ? ? ? 1 1 1 C6 ? bmse000482 6 9 1 ? ? 1.208 ? ? ? 1 1 1 H45 ? bmse000482 6 9 1 ? ? 1.208 ? ? ? 1 1 1 H46 ? bmse000482 6 9 1 ? ? 1.208 ? ? ? 1 1 1 H47 ? bmse000482 6 9 2 ? ? 38.685 ? ? ? 1 1 1 C7 ? bmse000482 6 10 1 ? ? 1.208 ? ? ? 1 1 1 H45 ? bmse000482 6 10 1 ? ? 1.208 ? ? ? 1 1 1 H46 ? bmse000482 6 10 1 ? ? 1.208 ? ? ? 1 1 1 H47 ? bmse000482 6 10 2 ? ? 35.341 ? ? ? 1 1 1 C17 ? bmse000482 6 stop_ save_