data_bmse000669 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000669 _Entry.Title corticosterone _Entry.Version_type update _Entry.Submission_date 2010-01-04 _Entry.Accession_date 2010-01-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-04 _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 corticosterone 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 ? ? bmse000669 2 Mark Anderson E. ? bmse000669 3 John Markley L. ? bmse000669 4 Ravi Rapolu ? ? bmse000669 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 bmse000669 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000669 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000669 "1H chemical shifts" 29 bmse000669 "1H chemical shifts" 29 bmse000669 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-01-04 2010-01-04 original BMRB "Original spectra from MMC" bmse000669 2 2010-05-04 2010-05-04 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000669 3 2010-05-18 2010-05-18 update Author "removed previous assignments, previous spectral peaks" bmse000669 4 2010-05-18 2010-05-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000669 5 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000669 6 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000669 7 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000669 8 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000669 9 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000669 10 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000669 11 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000669 12 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000669 13 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000669 14 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677807 to database loop" bmse000669 15 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000669 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000669 _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. ? bmse000669 1 2 T. Barrett T. ? ? bmse000669 1 3 D. Benson D. A. ? bmse000669 1 4 S. Bryant S. H. ? bmse000669 1 5 K. Canese K. ? ? bmse000669 1 6 V. Chetvenin V. ? ? bmse000669 1 7 D. Church D. M. ? bmse000669 1 8 M. DiCuccio M. ? ? bmse000669 1 9 R. Edgar R. ? ? bmse000669 1 10 S. Federhen S. ? ? bmse000669 1 11 L. Geer L. Y. ? bmse000669 1 12 W. Helmberg W. ? ? bmse000669 1 13 Y. Kapustin Y. ? ? bmse000669 1 14 D. Kenton D. L. ? bmse000669 1 15 O. Khovayko O. ? ? bmse000669 1 16 D. Lipman D. J. ? bmse000669 1 17 T. Madden T. L. ? bmse000669 1 18 D. Maglott D. R. ? bmse000669 1 19 J. Ostell J. ? ? bmse000669 1 20 K. Pruitt K. D. ? bmse000669 1 21 G. Schuler G. D. ? bmse000669 1 22 L. Schriml L. M. ? bmse000669 1 23 E. Sequeira E. ? ? bmse000669 1 24 S. Sherry S. T. ? bmse000669 1 25 K. Sirotkin K. ? ? bmse000669 1 26 A. Souvorov A. ? ? bmse000669 1 27 G. Starchenko G. ? ? bmse000669 1 28 T. Suzek T. O. ? bmse000669 1 29 R. Tatusov R. ? ? bmse000669 1 30 T. Tatusova T. A. ? bmse000669 1 31 L. Bagner L. ? ? bmse000669 1 32 E. Yaschenko E. ? ? bmse000669 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000669 _Assembly.ID 1 _Assembly.Name corticosterone _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 corticosterone 1 $corticosterone yes native no no ? ? ? bmse000669 1 stop_ save_ save_corticosterone _Entity.Sf_category entity _Entity.Sf_framecode corticosterone _Entity.Entry_ID bmse000669 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name corticosterone _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 bmse000669 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 bmse000669 _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 $corticosterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000669 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 bmse000669 _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 $corticosterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000669 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000669 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name corticosterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000669 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,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 O4' _Chem_comp.Formula_weight 346.4605 _Chem_comp.Formula_mono_iso_wt_nat 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C 367.2848610452 _Chem_comp.Formula_mono_iso_wt_15N 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C_15N 367.2848610452 _Chem_comp.Image_file_name standards/corticosterone/lit/5753.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/corticosterone/lit/5753.mol _Chem_comp.Struct_file_format MDL _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 "Reichstein's Substance H" synonym bmse000669 1 CORT synonym bmse000669 1 "Kendall's compound B" synonym bmse000669 1 ; (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 11beta,21-dihydroxyprogesterone; 17-deoxycortisol; CORTICOSTERONE; Corticosterone; Kendall's compound B; Reichstein's substance H; corticosterone ; synonym bmse000669 1 11beta,21-dihydroxyprogesterone synonym bmse000669 1 "Reichstein's substance H" synonym bmse000669 1 11beta,21-Dihydroxyprogesterone synonym bmse000669 1 17-deoxycortisol synonym bmse000669 1 11beta,21-Dihydroxy-4-pregnene-3,20-dione synonym bmse000669 1 "Kendall's Compound B" synonym bmse000669 1 (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione synonym bmse000669 1 11beta,21-dihydroxypregn-4-ene-3,20-dione synonym bmse000669 1 4-Pregnene-11beta,21-diol-3,20-dione synonym bmse000669 1 Corticosterone synonym bmse000669 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,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000669 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O bmse000669 1 isomeric C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O bmse000669 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 ? ? ? ? 4.7950 0.7792 bmse000669 1 O2 O ? ? ? ? 7.9821 2.2787 bmse000669 1 O3 O ? ? ? ? 2.0000 -2.7732 bmse000669 1 O4 O ? ? ? ? 9.9391 2.6912 bmse000669 1 C5 C ? ? ? ? 7.3931 -0.7208 bmse000669 1 C6 C ? ? ? ? 7.3931 0.2792 bmse000669 1 C7 C ? ? ? ? 6.5271 -1.2208 bmse000669 1 C8 C ? ? ? ? 5.6610 -0.7208 bmse000669 1 C9 C ? ? ? ? 4.7510 -1.2277 bmse000669 1 C10 C ? ? ? ? 6.5271 0.7792 bmse000669 1 C11 C ? ? ? ? 8.3393 0.5839 bmse000669 1 C12 C ? ? ? ? 5.6610 0.2792 bmse000669 1 C13 C ? ? ? ? 8.3393 -1.0256 bmse000669 1 C14 C ? ? ? ? 6.5431 -2.2624 bmse000669 1 C15 C ? ? ? ? 8.9229 -0.2208 bmse000669 1 C16 C ? ? ? ? 4.7430 -2.2693 bmse000669 1 C17 C ? ? ? ? 7.3931 1.2792 bmse000669 1 C18 C ? ? ? ? 5.6451 -2.7901 bmse000669 1 C19 C ? ? ? ? 3.8242 -0.6636 bmse000669 1 C20 C ? ? ? ? 4.7587 -0.2277 bmse000669 1 C21 C ? ? ? ? 8.6500 1.5344 bmse000669 1 C22 C ? ? ? ? 2.8763 -1.1916 bmse000669 1 C23 C ? ? ? ? 3.8076 -2.8190 bmse000669 1 C24 C ? ? ? ? 2.8680 -2.2765 bmse000669 1 C25 C ? ? ? ? 9.6285 1.7406 bmse000669 1 H26 H ? ? ? ? 7.4830 -1.5661 bmse000669 1 H27 H ? ? ? ? 7.2664 -1.6402 bmse000669 1 H28 H ? ? ? ? 6.3972 -0.2958 bmse000669 1 H29 H ? ? ? ? 6.9256 1.2541 bmse000669 1 H30 H ? ? ? ? 6.1285 1.2541 bmse000669 1 H31 H ? ? ? ? 7.9019 1.0233 bmse000669 1 H32 H ? ? ? ? 5.6610 0.8992 bmse000669 1 H33 H ? ? ? ? 8.0883 -1.5925 bmse000669 1 H34 H ? ? ? ? 8.8767 -1.3348 bmse000669 1 H35 H ? ? ? ? 6.7612 -2.8427 bmse000669 1 H36 H ? ? ? ? 7.1523 -2.1469 bmse000669 1 H37 H ? ? ? ? 9.3838 -0.6356 bmse000669 1 H38 H ? ? ? ? 9.3838 0.1939 bmse000669 1 H39 H ? ? ? ? 8.0131 1.2792 bmse000669 1 H40 H ? ? ? ? 7.3931 1.8992 bmse000669 1 H41 H ? ? ? ? 6.7731 1.2792 bmse000669 1 H42 H ? ? ? ? 5.2478 -3.2661 bmse000669 1 H43 H ? ? ? ? 6.0460 -3.2630 bmse000669 1 H44 H ? ? ? ? 4.2324 -0.1969 bmse000669 1 H45 H ? ? ? ? 3.4343 -0.1816 bmse000669 1 H46 H ? ? ? ? 5.3787 -0.2325 bmse000669 1 H47 H ? ? ? ? 4.7635 0.3923 bmse000669 1 H48 H ? ? ? ? 4.1388 -0.2229 bmse000669 1 H49 H ? ? ? ? 2.6718 -0.6063 bmse000669 1 H50 H ? ? ? ? 2.2647 -1.2929 bmse000669 1 H51 H ? ? ? ? 4.7950 1.3992 bmse000669 1 H52 H ? ? ? ? 3.8100 -3.4390 bmse000669 1 H53 H ? ? ? ? 9.6490 1.1210 bmse000669 1 H54 H ? ? ? ? 10.2423 1.6533 bmse000669 1 H55 H ? ? ? ? 10.5458 2.8190 bmse000669 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 ? bmse000669 1 O2 O2 ? bmse000669 1 O3 O3 ? bmse000669 1 O4 O4 ? bmse000669 1 C5 C5 ? bmse000669 1 C6 C6 ? bmse000669 1 C7 C7 ? bmse000669 1 C8 C8 ? bmse000669 1 C9 C9 ? bmse000669 1 C10 C10 ? bmse000669 1 C11 C11 ? bmse000669 1 C12 C12 ? bmse000669 1 C13 C13 ? bmse000669 1 C14 C14 ? bmse000669 1 C15 C15 ? bmse000669 1 C16 C16 ? bmse000669 1 C17 C17 ? bmse000669 1 C18 C18 ? bmse000669 1 C19 C19 ? bmse000669 1 C20 C20 ? bmse000669 1 C21 C21 ? bmse000669 1 C22 C22 ? bmse000669 1 C23 C23 ? bmse000669 1 C24 C24 ? bmse000669 1 C25 C25 ? bmse000669 1 H26 H26 ? bmse000669 1 H27 H27 ? bmse000669 1 H28 H28 ? bmse000669 1 H29 H29 ? bmse000669 1 H30 H30 ? bmse000669 1 H31 H31 ? bmse000669 1 H32 H32 ? bmse000669 1 H33 H33 ? bmse000669 1 H34 H34 ? bmse000669 1 H35 H35 ? bmse000669 1 H36 H36 ? bmse000669 1 H37 H37 ? bmse000669 1 H38 H38 ? bmse000669 1 H39 H39 ? bmse000669 1 H40 H40 ? bmse000669 1 H41 H41 ? bmse000669 1 H42 H42 ? bmse000669 1 H43 H43 ? bmse000669 1 H44 H44 ? bmse000669 1 H45 H45 ? bmse000669 1 H46 H46 ? bmse000669 1 H47 H47 ? bmse000669 1 H48 H48 ? bmse000669 1 H49 H49 ? bmse000669 1 H50 H50 ? bmse000669 1 H51 H51 ? bmse000669 1 H52 H52 ? bmse000669 1 H53 H53 ? bmse000669 1 H54 H54 ? bmse000669 1 H55 H55 ? bmse000669 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 SING C12 O1 ? bmse000669 1 2 covalent SING O1 H51 ? bmse000669 1 3 covalent DOUB O2 C21 ? bmse000669 1 4 covalent DOUB O3 C24 ? bmse000669 1 5 covalent SING O4 C25 ? bmse000669 1 6 covalent SING O4 H55 ? bmse000669 1 7 covalent SING C5 C6 ? bmse000669 1 8 covalent SING C5 C7 ? bmse000669 1 9 covalent SING C5 C13 ? bmse000669 1 10 covalent SING C5 H26 ? bmse000669 1 11 covalent SING C6 C10 ? bmse000669 1 12 covalent SING C6 C11 ? bmse000669 1 13 covalent SING C6 C17 ? bmse000669 1 14 covalent SING C7 C8 ? bmse000669 1 15 covalent SING C7 C14 ? bmse000669 1 16 covalent SING C7 H27 ? bmse000669 1 17 covalent SING C8 C9 ? bmse000669 1 18 covalent SING C8 C12 ? bmse000669 1 19 covalent SING C8 H28 ? bmse000669 1 20 covalent SING C9 C16 ? bmse000669 1 21 covalent SING C9 C19 ? bmse000669 1 22 covalent SING C9 C20 ? bmse000669 1 23 covalent SING C10 C12 ? bmse000669 1 24 covalent SING C10 H29 ? bmse000669 1 25 covalent SING C10 H30 ? bmse000669 1 26 covalent SING C11 C15 ? bmse000669 1 27 covalent SING C11 C21 ? bmse000669 1 28 covalent SING C11 H31 ? bmse000669 1 29 covalent SING C12 H32 ? bmse000669 1 30 covalent SING C13 C15 ? bmse000669 1 31 covalent SING C13 H33 ? bmse000669 1 32 covalent SING C13 H34 ? bmse000669 1 33 covalent SING C14 C18 ? bmse000669 1 34 covalent SING C14 H35 ? bmse000669 1 35 covalent SING C14 H36 ? bmse000669 1 36 covalent SING C15 H37 ? bmse000669 1 37 covalent SING C15 H38 ? bmse000669 1 38 covalent SING C16 C18 ? bmse000669 1 39 covalent DOUB C16 C23 ? bmse000669 1 40 covalent SING C17 H39 ? bmse000669 1 41 covalent SING C17 H40 ? bmse000669 1 42 covalent SING C17 H41 ? bmse000669 1 43 covalent SING C18 H42 ? bmse000669 1 44 covalent SING C18 H43 ? bmse000669 1 45 covalent SING C19 C22 ? bmse000669 1 46 covalent SING C19 H44 ? bmse000669 1 47 covalent SING C19 H45 ? bmse000669 1 48 covalent SING C20 H46 ? bmse000669 1 49 covalent SING C20 H47 ? bmse000669 1 50 covalent SING C20 H48 ? bmse000669 1 51 covalent SING C21 C25 ? bmse000669 1 52 covalent SING C22 C24 ? bmse000669 1 53 covalent SING C22 H49 ? bmse000669 1 54 covalent SING C22 H50 ? bmse000669 1 55 covalent SING C23 C24 ? bmse000669 1 56 covalent SING C23 H52 ? bmse000669 1 57 covalent SING C25 H53 ? bmse000669 1 58 covalent SING C25 H54 ? bmse000669 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 111677807 sid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 5753 cid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 56313244 sid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 5219 sid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 85300849 sid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 24278302 sid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 8143631 sid ? corticosterone ? "matching entry" ? bmse000669 1 no PubChem 48018879 sid ? corticosterone ? "matching entry" ? bmse000669 1 no "CAS Registry" 50-22-6 "registry number" ? corticosterone ? "matching entry" ? bmse000669 1 no Sigma-Aldrich C2505_SIGMA ? ? corticosterone ? "matching entry" ? bmse000669 1 no ChEBI CHEBI:16827 ? ? corticosterone ? "matching entry" ? bmse000669 1 no "EPA DSSTox" 48169 ? ? corticosterone ? "matching entry" ? bmse000669 1 no ChemBank BSPBio_000444 ? ? corticosterone ? "matching entry" ? bmse000669 1 no LipidMAPS LMST02030186 ? ? corticosterone ? "matching entry" ? bmse000669 1 no KEGG C02140 "compound ID" ? corticosterone ? "matching entry" ? bmse000669 1 yes MMCD cq_01355 ? ? corticosterone ? "matching entry" ? bmse000669 1 yes MDL MFCD00037715 ? ? corticosterone ? "matching entry" ? bmse000669 1 no PDB C0R "Chemical Component" ? corticosterone ? "matching entry" ? bmse000669 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 bmse000669 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000669 _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 corticosterone "natural abundance" 1 $corticosterone ? Solute Saturated ? ? 1 ? Sigma corticosterone n/a bmse000669 1 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000669 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000669 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 bmse000669 _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 bmse000669 1 temperature 298 ? K bmse000669 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000669 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000669 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000669 1 Processing bmse000669 1 "Data analysis" bmse000669 1 "Peak picking" bmse000669 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000669 _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" ? ? bmse000669 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000669 2 Processing bmse000669 2 "Data analysis" bmse000669 2 "Peak picking" bmse000669 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000669 _Software.ID 3 _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." ? ? bmse000669 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000669 3 "Peak picking" bmse000669 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000669 _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 bmse000669 _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 ? ? bmse000669 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000669 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/corticosterone/nmr/bmse000669/1H/ "Time-domain (raw spectral data)" ? bmse000669 1 1 standards/corticosterone/nmr/bmse000669/spectra_png/1H.png "Spectral image" ? bmse000669 1 2 standards/corticosterone/nmr/bmse000669/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000669 1 2 standards/corticosterone/nmr/bmse000669/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000669 1 3 standards/corticosterone/nmr/bmse000669/13C/ "Time-domain (raw spectral data)" ? bmse000669 1 3 standards/corticosterone/nmr/bmse000669/spectra_png/13C.png "Spectral image" ? bmse000669 1 4 standards/corticosterone/nmr/bmse000669/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000669 1 4 standards/corticosterone/nmr/bmse000669/spectra_png/DEPT_90.png "Spectral image" ? bmse000669 1 5 standards/corticosterone/nmr/bmse000669/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000669 1 5 standards/corticosterone/nmr/bmse000669/spectra_png/DEPT_135.png "Spectral image" ? bmse000669 1 6 standards/corticosterone/nmr/bmse000669/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000669 1 6 standards/corticosterone/nmr/bmse000669/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000669 1 7 standards/corticosterone/nmr/bmse000669/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000669 1 7 standards/corticosterone/nmr/bmse000669/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000669 1 8 standards/corticosterone/nmr/bmse000669/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000669 1 8 standards/corticosterone/nmr/bmse000669/spectra_png/HH_COSY.png "Spectral image" ? bmse000669 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 bmse000669 _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 ? ? ? bmse000669 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000669 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 bmse000669 _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 bmse000669 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000669 1 3 "1D 13C" 1 $sample_1 bmse000669 1 4 "1D DEPT90" 1 $sample_1 bmse000669 1 5 "1D DEPT135" 1 $sample_1 bmse000669 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000669 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000669 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000669 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 ? ? bmse000669 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 C5 C 13 58.312 ? ? 1 ? ? ? C5 ? bmse000669 1 2 1 1 1 C6 C 13 44.37 ? ? 1 ? ? ? C6 ? bmse000669 1 3 1 1 1 C7 C 13 32.381 ? ? 1 ? ? ? C7 ? bmse000669 1 4 1 1 1 C8 C 13 57.06 ? ? 1 ? ? ? C8 ? bmse000669 1 5 1 1 1 C9 C 13 40.073 ? ? 1 ? ? ? C9 ? bmse000669 1 6 1 1 1 C10 C 13 48.133 ? ? 1 ? ? ? C10 ? bmse000669 1 7 1 1 1 C11 C 13 59.736 ? ? 1 ? ? ? C11 ? bmse000669 1 8 1 1 1 C12 C 13 68.074 ? ? 1 ? ? ? C12 ? bmse000669 1 9 1 1 1 C13 C 13 25.133 ? ? 1 ? ? ? C13 ? bmse000669 1 10 1 1 1 C14 C 13 33.694 ? ? 1 ? ? ? C14 ? bmse000669 1 11 1 1 1 C15 C 13 22.923 ? ? 1 ? ? ? C15 ? bmse000669 1 12 1 1 1 C16 C 13 172.361 ? ? 1 ? ? ? C16 ? bmse000669 1 13 1 1 1 C17 C 13 16.189 ? ? 1 ? ? ? C17 ? bmse000669 1 14 1 1 1 C18 C 13 32.573 ? ? 1 ? ? ? C18 ? bmse000669 1 15 1 1 1 C19 C 13 35.578 ? ? 1 ? ? ? C19 ? bmse000669 1 16 1 1 1 C20 C 13 21.247 ? ? 1 ? ? ? C20 ? bmse000669 1 17 1 1 1 C21 C 13 210.652 ? ? 1 ? ? ? C21 ? bmse000669 1 18 1 1 1 C22 C 13 34.419 ? ? 1 ? ? ? C22 ? bmse000669 1 19 1 1 1 C23 C 13 122.648 ? ? 1 ? ? ? C23 ? bmse000669 1 20 1 1 1 C24 C 13 198.381 ? ? 1 ? ? ? C24 ? bmse000669 1 21 1 1 1 C25 C 13 69.836 ? ? 1 ? ? ? C25 ? bmse000669 1 22 1 1 1 H26 H 1 1.22 ? ? 1 ? ? ? H26 ? bmse000669 1 23 1 1 1 H27 H 1 2.865 ? ? 4 ? ? ? H27 ? bmse000669 1 24 1 1 1 H28 H 1 1.069 ? ? 1 ? ? ? H28 ? bmse000669 1 25 1 1 1 H29 H 1 2.558 ? ? 4 ? ? ? H29 ? bmse000669 1 26 1 1 1 H30 H 1 2.405 ? ? 4 ? ? ? H30 ? bmse000669 1 27 1 1 1 H31 H 1 2.213 ? ? 4 ? ? ? H31 ? bmse000669 1 28 1 1 1 H32 H 1 4.439 ? ? 1 ? ? ? H32 ? bmse000669 1 29 1 1 1 H33 H 1 1.381 ? ? 4 ? ? ? H33 ? bmse000669 1 30 1 1 1 H34 H 1 2.865 ? ? 4 ? ? ? H34 ? bmse000669 1 31 1 1 1 H35 H 1 1.069 ? ? 4 ? ? ? H35 ? bmse000669 1 32 1 1 1 H36 H 1 2.865 ? ? 4 ? ? ? H36 ? bmse000669 1 33 1 1 1 H37 H 1 2.037 ? ? 4 ? ? ? H37 ? bmse000669 1 34 1 1 1 H38 H 1 1.742 ? ? 4 ? ? ? H38 ? bmse000669 1 35 1 1 1 H39 H 1 0.905 ? ? 1 ? ? ? H39 ? bmse000669 1 36 1 1 1 H40 H 1 0.905 ? ? 1 ? ? ? H40 ? bmse000669 1 37 1 1 1 H41 H 1 0.905 ? ? 1 ? ? ? H41 ? bmse000669 1 38 1 1 1 H42 H 1 2.865 ? ? 4 ? ? ? H42 ? bmse000669 1 39 1 1 1 H43 H 1 2.558 ? ? 4 ? ? ? H43 ? bmse000669 1 40 1 1 1 H44 H 1 2.405 ? ? 4 ? ? ? H44 ? bmse000669 1 41 1 1 1 H45 H 1 2.213 ? ? 4 ? ? ? H45 ? bmse000669 1 42 1 1 1 H46 H 1 1.484 ? ? 1 ? ? ? H46 ? bmse000669 1 43 1 1 1 H47 H 1 1.484 ? ? 1 ? ? ? H47 ? bmse000669 1 44 1 1 1 H48 H 1 1.484 ? ? 1 ? ? ? H48 ? bmse000669 1 45 1 1 1 H49 H 1 2.037 ? ? 4 ? ? ? H49 ? bmse000669 1 46 1 1 1 H50 H 1 1.742 ? ? 4 ? ? ? H50 ? bmse000669 1 47 1 1 1 H51 H 1 2.865 ? ? 4 ? ? ? H51 ? bmse000669 1 48 1 1 1 H52 H 1 5.571 ? ? 1 ? ? ? H52 ? bmse000669 1 49 1 1 1 H53 H 1 4.157 ? ? 1 ? ? ? H53 ? bmse000669 1 50 1 1 1 H54 H 1 4.157 ? ? 1 ? ? ? H54 ? bmse000669 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 23 bmse000669 1 1 25 bmse000669 1 1 26 bmse000669 1 1 27 bmse000669 1 1 33 bmse000669 1 1 34 bmse000669 1 1 38 bmse000669 1 1 39 bmse000669 1 1 40 bmse000669 1 1 41 bmse000669 1 1 45 bmse000669 1 1 46 bmse000669 1 1 47 bmse000669 1 2 29 bmse000669 1 2 30 bmse000669 1 3 31 bmse000669 1 3 32 bmse000669 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 bmse000669 _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" ? 6493.50649350649 ? ? bmse000669 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 1 $software_1 ? ? bmse000669 1 2 $software_2 ? ? bmse000669 1 3 $software_3 ? ? bmse000669 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000669 1 2 ? ? bmse000669 1 3 ? ? bmse000669 1 4 ? ? bmse000669 1 5 ? ? bmse000669 1 6 ? ? bmse000669 1 7 ? ? bmse000669 1 8 ? ? bmse000669 1 9 ? ? bmse000669 1 10 ? ? bmse000669 1 11 ? ? bmse000669 1 12 ? ? bmse000669 1 13 ? ? bmse000669 1 14 ? ? bmse000669 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 bmse000669 1 2 1 ? integration bmse000669 1 3 2 ? integration bmse000669 1 4 1 ? integration bmse000669 1 5 2 ? integration bmse000669 1 6 1 ? integration bmse000669 1 7 5 ? integration bmse000669 1 8 3 ? integration bmse000669 1 9 4 ? integration bmse000669 1 10 3 ? integration bmse000669 1 11 1 ? integration bmse000669 1 12 1 ? integration bmse000669 1 13 2 ? integration bmse000669 1 14 3 ? integration bmse000669 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 5.571 ? s bmse000669 1 2 1 4.439 ? m bmse000669 1 3 1 4.157 ? d bmse000669 1 4 1 2.864 ? s bmse000669 1 5 1 2.558 ? m bmse000669 1 6 1 2.405 ? m bmse000669 1 7 1 2.213 ? m bmse000669 1 8 1 2.037 ? m bmse000669 1 9 1 1.742 ? m bmse000669 1 10 1 1.484 ? s bmse000669 1 11 1 1.381 ? m bmse000669 1 12 1 1.22 ? m bmse000669 1 13 1 1.069 ? m bmse000669 1 14 1 0.905 ? s bmse000669 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 ? ? 5.571 ? ? ? 1 1 1 H52 ? bmse000669 1 2 1 ? ? 4.439 ? ? ? 1 1 1 H32 ? bmse000669 1 3 1 ? ? 4.157 ? ? ? 1 1 1 H53 ? bmse000669 1 3 1 ? ? 4.157 ? ? ? 1 1 1 H54 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H27 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H29 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H30 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H31 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H33 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H34 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H35 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H36 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H37 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H38 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H42 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H43 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H44 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H45 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H49 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H50 ? bmse000669 1 4 1 ? ? 2.864 ? ? ? 1 1 1 H51 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H27 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H29 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H30 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H31 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H33 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H34 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H35 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H36 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H37 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H38 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H42 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H43 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H44 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H45 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H49 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H50 ? bmse000669 1 5 1 ? ? 2.558 ? ? ? 1 1 1 H51 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H27 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H29 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H30 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H31 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H33 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H34 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H35 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H36 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H37 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H38 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H42 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H43 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H44 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H45 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H49 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H50 ? bmse000669 1 6 1 ? ? 2.405 ? ? ? 1 1 1 H51 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H27 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H29 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H30 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H31 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H33 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H34 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H35 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H36 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H37 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H38 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H42 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H43 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H44 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H45 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H49 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H50 ? bmse000669 1 7 1 ? ? 2.213 ? ? ? 1 1 1 H51 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H27 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H29 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H30 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H31 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H33 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H34 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H35 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H36 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H37 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H38 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H42 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H43 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H44 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H45 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H49 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H50 ? bmse000669 1 8 1 ? ? 2.037 ? ? ? 1 1 1 H51 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H27 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H29 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H30 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H31 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H33 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H34 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H35 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H36 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H37 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H38 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H42 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H43 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H44 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H45 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H49 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H50 ? bmse000669 1 9 1 ? ? 1.742 ? ? ? 1 1 1 H51 ? bmse000669 1 10 1 ? ? 1.484 ? ? ? 1 1 1 H46 ? bmse000669 1 10 1 ? ? 1.484 ? ? ? 1 1 1 H47 ? bmse000669 1 10 1 ? ? 1.484 ? ? ? 1 1 1 H48 ? bmse000669 1 11 1 ? ? 1.381 ? ? ? 1 1 1 H33 ? bmse000669 1 11 1 ? ? 1.381 ? ? ? 1 1 1 H34 ? bmse000669 1 12 1 ? ? 1.22 ? ? ? 1 1 1 H26 ? bmse000669 1 13 1 ? ? 1.069 ? ? ? 1 1 1 H35 ? bmse000669 1 13 1 ? ? 1.069 ? ? ? 1 1 1 H36 ? bmse000669 1 13 1 ? ? 1.069 ? ? ? 1 1 1 H28 ? bmse000669 1 14 1 ? ? 0.905 ? ? ? 1 1 1 H39 ? bmse000669 1 14 1 ? ? 0.905 ? ? ? 1 1 1 H40 ? bmse000669 1 14 1 ? ? 0.905 ? ? ? 1 1 1 H41 ? bmse000669 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 ? ? bmse000669 1 2 ? ? bmse000669 1 3 ? ? bmse000669 1 4 ? ? bmse000669 1 5 ? ? bmse000669 1 6 ? ? bmse000669 1 7 ? ? bmse000669 1 8 ? ? bmse000669 1 9 ? ? bmse000669 1 10 ? ? bmse000669 1 11 ? ? bmse000669 1 12 ? ? bmse000669 1 13 ? ? bmse000669 1 14 ? ? bmse000669 1 15 ? ? bmse000669 1 16 ? ? bmse000669 1 17 ? ? bmse000669 1 18 ? ? bmse000669 1 19 ? ? bmse000669 1 20 ? ? bmse000669 1 21 ? ? bmse000669 1 22 ? ? bmse000669 1 23 ? ? bmse000669 1 24 ? ? bmse000669 1 25 ? ? bmse000669 1 26 ? ? bmse000669 1 27 ? ? bmse000669 1 28 ? ? bmse000669 1 29 ? ? bmse000669 1 30 ? ? bmse000669 1 31 ? ? bmse000669 1 32 ? ? bmse000669 1 33 ? ? bmse000669 1 34 ? ? bmse000669 1 35 ? ? bmse000669 1 36 ? ? bmse000669 1 37 ? ? bmse000669 1 38 ? ? bmse000669 1 39 ? ? bmse000669 1 40 ? ? bmse000669 1 41 ? ? bmse000669 1 42 ? ? bmse000669 1 43 ? ? bmse000669 1 44 ? ? bmse000669 1 45 ? ? bmse000669 1 46 ? ? bmse000669 1 47 ? ? bmse000669 1 48 ? ? bmse000669 1 49 ? ? bmse000669 1 50 ? ? bmse000669 1 51 ? ? bmse000669 1 52 ? ? bmse000669 1 53 ? ? bmse000669 1 54 ? ? bmse000669 1 55 ? ? bmse000669 1 56 ? ? bmse000669 1 57 ? ? bmse000669 1 58 ? ? bmse000669 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 24.861 ? Height bmse000669 1 2 13.531 ? Height bmse000669 1 3 12.282 ? Height bmse000669 1 4 21.044 ? Height bmse000669 1 5 29.003 ? Height bmse000669 1 6 6.959 ? Height bmse000669 1 7 18.291 ? Height bmse000669 1 8 10.514 ? Height bmse000669 1 9 8.249 ? Height bmse000669 1 10 8.161 ? Height bmse000669 1 11 4.510 ? Height bmse000669 1 12 4.381 ? Height bmse000669 1 13 3.862 ? Height bmse000669 1 14 3.406 ? Height bmse000669 1 15 8.698 ? Height bmse000669 1 16 6.480 ? Height bmse000669 1 17 4.975 ? Height bmse000669 1 18 16.104 ? Height bmse000669 1 19 16.916 ? Height bmse000669 1 20 26.140 ? Height bmse000669 1 21 34.815 ? Height bmse000669 1 22 16.227 ? Height bmse000669 1 23 16.035 ? Height bmse000669 1 24 27.630 ? Height bmse000669 1 25 17.039 ? Height bmse000669 1 26 11.103 ? Height bmse000669 1 27 2.524 ? Height bmse000669 1 28 5.559 ? Height bmse000669 1 29 8.740 ? Height bmse000669 1 30 6.880 ? Height bmse000669 1 31 4.307 ? Height bmse000669 1 32 3.857 ? Height bmse000669 1 33 5.849 ? Height bmse000669 1 34 6.943 ? Height bmse000669 1 35 4.559 ? Height bmse000669 1 36 4.802 ? Height bmse000669 1 37 6.005 ? Height bmse000669 1 38 5.212 ? Height bmse000669 1 39 5.460 ? Height bmse000669 1 40 5.069 ? Height bmse000669 1 41 10.112 ? Height bmse000669 1 42 9.404 ? Height bmse000669 1 43 99.890 ? Height bmse000669 1 44 5.814 ? Height bmse000669 1 45 5.738 ? Height bmse000669 1 46 6.608 ? Height bmse000669 1 47 6.082 ? Height bmse000669 1 48 3.420 ? Height bmse000669 1 49 4.165 ? Height bmse000669 1 50 5.334 ? Height bmse000669 1 51 6.630 ? Height bmse000669 1 52 6.269 ? Height bmse000669 1 53 5.582 ? Height bmse000669 1 54 6.075 ? Height bmse000669 1 55 13.564 ? Height bmse000669 1 56 10.664 ? Height bmse000669 1 57 10.583 ? Height bmse000669 1 58 94.821 ? Height bmse000669 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 5.570 ? bmse000669 1 2 1 4.439 ? bmse000669 1 3 1 4.434 ? bmse000669 1 4 1 4.160 ? bmse000669 1 5 1 4.151 ? bmse000669 1 6 1 2.593 ? bmse000669 1 7 1 2.575 ? bmse000669 1 8 1 2.557 ? bmse000669 1 9 1 2.547 ? bmse000669 1 10 1 2.536 ? bmse000669 1 11 1 2.518 ? bmse000669 1 12 1 2.509 ? bmse000669 1 13 1 2.437 ? bmse000669 1 14 1 2.420 ? bmse000669 1 15 1 2.408 ? bmse000669 1 16 1 2.386 ? bmse000669 1 17 1 2.374 ? bmse000669 1 18 1 2.242 ? bmse000669 1 19 1 2.236 ? bmse000669 1 20 1 2.225 ? bmse000669 1 21 1 2.203 ? bmse000669 1 22 1 2.175 ? bmse000669 1 23 1 2.172 ? bmse000669 1 24 1 2.056 ? bmse000669 1 25 1 2.028 ? bmse000669 1 26 1 2.008 ? bmse000669 1 27 1 1.910 ? bmse000669 1 28 1 1.899 ? bmse000669 1 29 1 1.878 ? bmse000669 1 30 1 1.871 ? bmse000669 1 31 1 1.853 ? bmse000669 1 32 1 1.845 ? bmse000669 1 33 1 1.791 ? bmse000669 1 34 1 1.774 ? bmse000669 1 35 1 1.756 ? bmse000669 1 36 1 1.709 ? bmse000669 1 37 1 1.696 ? bmse000669 1 38 1 1.688 ? bmse000669 1 39 1 1.682 ? bmse000669 1 40 1 1.668 ? bmse000669 1 41 1 1.639 ? bmse000669 1 42 1 1.612 ? bmse000669 1 43 1 1.483 ? bmse000669 1 44 1 1.403 ? bmse000669 1 45 1 1.389 ? bmse000669 1 46 1 1.379 ? bmse000669 1 47 1 1.366 ? bmse000669 1 48 1 1.355 ? bmse000669 1 49 1 1.247 ? bmse000669 1 50 1 1.232 ? bmse000669 1 51 1 1.225 ? bmse000669 1 52 1 1.210 ? bmse000669 1 53 1 1.095 ? bmse000669 1 54 1 1.088 ? bmse000669 1 55 1 1.059 ? bmse000669 1 56 1 1.036 ? bmse000669 1 57 1 1.031 ? bmse000669 1 58 1 0.905 ? bmse000669 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 bmse000669 _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" ? 29761.9047619048 ? ? bmse000669 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 1 $software_1 ? ? bmse000669 2 2 $software_2 ? ? bmse000669 2 3 $software_3 ? ? bmse000669 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000669 2 2 ? ? bmse000669 2 3 ? ? bmse000669 2 4 ? ? bmse000669 2 5 ? ? bmse000669 2 6 ? ? bmse000669 2 7 ? ? bmse000669 2 8 ? ? bmse000669 2 9 ? ? bmse000669 2 10 ? ? bmse000669 2 11 ? ? bmse000669 2 12 ? ? bmse000669 2 13 ? ? bmse000669 2 14 ? ? bmse000669 2 15 ? ? bmse000669 2 16 ? ? bmse000669 2 17 ? ? bmse000669 2 18 ? ? bmse000669 2 19 ? ? bmse000669 2 20 ? ? bmse000669 2 21 ? ? bmse000669 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 1 210.652 ? s bmse000669 2 2 1 198.3808 ? s bmse000669 2 3 1 172.3608 ? s bmse000669 2 4 1 122.648 ? s bmse000669 2 5 1 69.8359 ? s bmse000669 2 6 1 68.0741 ? s bmse000669 2 7 1 59.7357 ? s bmse000669 2 8 1 58.3124 ? s bmse000669 2 9 1 57.0602 ? s bmse000669 2 10 1 48.1333 ? s bmse000669 2 11 1 44.3704 ? s bmse000669 2 12 1 40.0726 ? s bmse000669 2 13 1 35.578 ? s bmse000669 2 14 1 34.4195 ? s bmse000669 2 15 1 33.6939 ? s bmse000669 2 16 1 32.5726 ? s bmse000669 2 17 1 32.3815 ? s bmse000669 2 18 1 25.1326 ? s bmse000669 2 19 1 22.9232 ? s bmse000669 2 20 1 21.2472 ? s bmse000669 2 21 1 16.1885 ? s bmse000669 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 ? ? 210.652 ? ? ? 1 1 1 C21 ? bmse000669 2 2 1 ? ? 198.3808 ? ? ? 1 1 1 C24 ? bmse000669 2 3 1 ? ? 172.3608 ? ? ? 1 1 1 C16 ? bmse000669 2 4 1 ? ? 122.648 ? ? ? 1 1 1 C23 ? bmse000669 2 5 1 ? ? 69.8359 ? ? ? 1 1 1 C25 ? bmse000669 2 6 1 ? ? 68.0741 ? ? ? 1 1 1 C12 ? bmse000669 2 7 1 ? ? 59.7357 ? ? ? 1 1 1 C11 ? bmse000669 2 8 1 ? ? 58.3124 ? ? ? 1 1 1 C5 ? bmse000669 2 9 1 ? ? 57.0602 ? ? ? 1 1 1 C8 ? bmse000669 2 10 1 ? ? 48.1333 ? ? ? 1 1 1 C10 ? bmse000669 2 11 1 ? ? 44.3704 ? ? ? 1 1 1 C6 ? bmse000669 2 12 1 ? ? 40.0726 ? ? ? 1 1 1 C9 ? bmse000669 2 13 1 ? ? 35.578 ? ? ? 1 1 1 C19 ? bmse000669 2 14 1 ? ? 34.4195 ? ? ? 1 1 1 C22 ? bmse000669 2 15 1 ? ? 33.6939 ? ? ? 1 1 1 C14 ? bmse000669 2 16 1 ? ? 32.5726 ? ? ? 1 1 1 C18 ? bmse000669 2 17 1 ? ? 32.3815 ? ? ? 1 1 1 C7 ? bmse000669 2 18 1 ? ? 25.1326 ? ? ? 1 1 1 C13 ? bmse000669 2 19 1 ? ? 22.9232 ? ? ? 1 1 1 C15 ? bmse000669 2 20 1 ? ? 21.2472 ? ? ? 1 1 1 C20 ? bmse000669 2 21 1 ? ? 16.1885 ? ? ? 1 1 1 C17 ? bmse000669 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 ? ? bmse000669 2 2 ? ? bmse000669 2 3 ? ? bmse000669 2 4 ? ? bmse000669 2 5 ? ? bmse000669 2 6 ? ? bmse000669 2 7 ? ? bmse000669 2 8 ? ? bmse000669 2 9 ? ? bmse000669 2 10 ? ? bmse000669 2 11 ? ? bmse000669 2 12 ? ? bmse000669 2 13 ? ? bmse000669 2 14 ? ? bmse000669 2 15 ? ? bmse000669 2 16 ? ? bmse000669 2 17 ? ? bmse000669 2 18 ? ? bmse000669 2 19 ? ? bmse000669 2 20 ? ? bmse000669 2 21 ? ? bmse000669 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 1.946 ? Height bmse000669 2 2 2.241 ? Height bmse000669 2 3 2.133 ? Height bmse000669 2 4 4.439 ? Height bmse000669 2 5 4.065 ? Height bmse000669 2 6 3.927 ? Height bmse000669 2 7 4.534 ? Height bmse000669 2 8 4.389 ? Height bmse000669 2 9 3.835 ? Height bmse000669 2 10 3.502 ? Height bmse000669 2 11 3.282 ? Height bmse000669 2 12 3.031 ? Height bmse000669 2 13 4.072 ? Height bmse000669 2 14 4.579 ? Height bmse000669 2 15 3.568 ? Height bmse000669 2 16 3.774 ? Height bmse000669 2 17 4.441 ? Height bmse000669 2 18 4.752 ? Height bmse000669 2 19 4.541 ? Height bmse000669 2 20 4.285 ? Height bmse000669 2 21 4.506 ? Height bmse000669 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 1 210.676 ? bmse000669 2 2 1 198.404 ? bmse000669 2 3 1 172.379 ? bmse000669 2 4 1 122.671 ? bmse000669 2 5 1 69.855 ? bmse000669 2 6 1 68.093 ? bmse000669 2 7 1 59.751 ? bmse000669 2 8 1 58.326 ? bmse000669 2 9 1 57.081 ? bmse000669 2 10 1 48.150 ? bmse000669 2 11 1 44.390 ? bmse000669 2 12 1 40.086 ? bmse000669 2 13 1 35.591 ? bmse000669 2 14 1 34.439 ? bmse000669 2 15 1 33.710 ? bmse000669 2 16 1 32.583 ? bmse000669 2 17 1 32.401 ? bmse000669 2 18 1 25.150 ? bmse000669 2 19 1 22.939 ? bmse000669 2 20 1 21.262 ? bmse000669 2 21 1 16.203 ? bmse000669 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 bmse000669 _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" ? 29761.9047619048 ? ? bmse000669 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 1 $software_1 ? ? bmse000669 3 2 $software_2 ? ? bmse000669 3 3 $software_3 ? ? bmse000669 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000669 3 2 ? ? bmse000669 3 3 ? ? bmse000669 3 4 ? ? bmse000669 3 5 ? ? bmse000669 3 6 ? ? bmse000669 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 1 122.6487 ? s bmse000669 3 2 1 68.0747 ? s bmse000669 3 3 1 59.7371 ? s bmse000669 3 4 1 58.313 ? s bmse000669 3 5 1 57.0605 ? s bmse000669 3 6 1 32.3824 ? s bmse000669 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 ? ? 122.6487 ? ? ? 1 1 1 C23 ? bmse000669 3 2 1 ? ? 68.0747 ? ? ? 1 1 1 C12 ? bmse000669 3 3 1 ? ? 59.7371 ? ? ? 1 1 1 C11 ? bmse000669 3 4 1 ? ? 58.313 ? ? ? 1 1 1 C5 ? bmse000669 3 5 1 ? ? 57.0605 ? ? ? 1 1 1 C8 ? bmse000669 3 6 1 ? ? 32.3824 ? ? ? 1 1 1 C7 ? bmse000669 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 bmse000669 _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" ? 29761.9047619048 ? ? bmse000669 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 1 $software_1 ? ? bmse000669 4 2 $software_2 ? ? bmse000669 4 3 $software_3 ? ? bmse000669 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000669 4 2 ? ? bmse000669 4 3 ? ? bmse000669 4 4 ? ? bmse000669 4 5 ? ? bmse000669 4 6 ? ? bmse000669 4 7 ? ? bmse000669 4 8 ? ? bmse000669 4 9 ? ? bmse000669 4 10 ? ? bmse000669 4 11 ? ? bmse000669 4 12 ? ? bmse000669 4 13 ? ? bmse000669 4 14 ? ? bmse000669 4 15 ? ? bmse000669 4 16 ? ? bmse000669 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 1 122.6482 ? positive ? ? bmse000669 4 2 1 69.8362 ? negative ? ? bmse000669 4 3 1 68.0747 ? positive ? ? bmse000669 4 4 1 59.7374 ? positive ? ? bmse000669 4 5 1 58.3133 ? positive ? ? bmse000669 4 6 1 57.0604 ? positive ? ? bmse000669 4 7 1 48.1338 ? negative ? ? bmse000669 4 8 1 35.578 ? negative ? ? bmse000669 4 9 1 34.4195 ? negative ? ? bmse000669 4 10 1 33.695 ? negative ? ? bmse000669 4 11 1 32.5744 ? negative ? ? bmse000669 4 12 1 32.3827 ? positive ? ? bmse000669 4 13 1 25.1329 ? negative ? ? bmse000669 4 14 1 22.9232 ? negative ? ? bmse000669 4 15 1 21.2467 ? positive ? ? bmse000669 4 16 1 16.1925 ? positive ? ? bmse000669 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 ? ? 122.6482 ? ? ? 1 1 1 C23 ? bmse000669 4 2 1 ? ? 69.8362 ? ? ? 1 1 1 C25 ? bmse000669 4 3 1 ? ? 68.0747 ? ? ? 1 1 1 C12 ? bmse000669 4 4 1 ? ? 59.7374 ? ? ? 1 1 1 C11 ? bmse000669 4 5 1 ? ? 58.3133 ? ? ? 1 1 1 C5 ? bmse000669 4 6 1 ? ? 57.0604 ? ? ? 1 1 1 C8 ? bmse000669 4 7 1 ? ? 48.1338 ? ? ? 1 1 1 C10 ? bmse000669 4 8 1 ? ? 35.578 ? ? ? 1 1 1 C19 ? bmse000669 4 9 1 ? ? 34.4195 ? ? ? 1 1 1 C22 ? bmse000669 4 10 1 ? ? 33.695 ? ? ? 1 1 1 C14 ? bmse000669 4 11 1 ? ? 32.5744 ? ? ? 1 1 1 C18 ? bmse000669 4 12 1 ? ? 32.3827 ? ? ? 1 1 1 C7 ? bmse000669 4 13 1 ? ? 25.1329 ? ? ? 1 1 1 C13 ? bmse000669 4 14 1 ? ? 22.9232 ? ? ? 1 1 1 C15 ? bmse000669 4 15 1 ? ? 21.2467 ? ? ? 1 1 1 C20 ? bmse000669 4 16 1 ? ? 16.1925 ? ? ? 1 1 1 C17 ? bmse000669 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 bmse000669 _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" ? 6493.50649350649 ? ? bmse000669 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000669 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 ? ? bmse000669 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000669 5 2 ? ? bmse000669 5 3 ? ? bmse000669 5 4 ? ? bmse000669 5 5 ? ? bmse000669 5 6 ? ? bmse000669 5 7 ? ? bmse000669 5 8 ? ? bmse000669 5 9 ? ? bmse000669 5 10 ? ? bmse000669 5 11 ? ? bmse000669 5 12 ? ? bmse000669 5 13 ? ? bmse000669 5 14 ? ? bmse000669 5 15 ? ? bmse000669 5 16 ? ? bmse000669 5 17 ? ? bmse000669 5 18 ? ? bmse000669 5 19 ? ? bmse000669 5 20 ? ? bmse000669 5 21 ? ? bmse000669 5 22 ? ? bmse000669 5 23 ? ? bmse000669 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 5.5638 ? ? bmse000669 5 1 2 122.5401 ? ? bmse000669 5 2 1 4.1525 ? ? bmse000669 5 2 2 69.8276 ? ? bmse000669 5 3 1 4.4328 ? ? bmse000669 5 3 2 68.01 ? ? bmse000669 5 4 1 2.5726 ? ? bmse000669 5 4 2 59.6916 ? ? bmse000669 5 5 1 1.2175 ? ? bmse000669 5 5 2 58.2838 ? ? bmse000669 5 6 1 1.041 ? ? bmse000669 5 6 2 57.0324 ? ? bmse000669 5 7 1 2.1927 ? ? bmse000669 5 7 2 48.0672 ? ? bmse000669 5 8 1 1.6369 ? ? bmse000669 5 8 2 48.0672 ? ? bmse000669 5 9 1 2.2155 ? ? bmse000669 5 9 2 35.4778 ? ? bmse000669 5 10 1 1.8823 ? ? bmse000669 5 10 2 35.4778 ? ? bmse000669 5 11 1 2.406 ? ? bmse000669 5 11 2 34.3428 ? ? bmse000669 5 12 1 2.2275 ? ? bmse000669 5 12 2 34.3428 ? ? bmse000669 5 13 1 2.0212 ? ? bmse000669 5 13 2 33.5645 ? ? bmse000669 5 14 1 1.077 ? ? bmse000669 5 14 2 33.5645 ? ? bmse000669 5 15 1 2.5408 ? ? bmse000669 5 15 2 32.5592 ? ? bmse000669 5 16 1 2.2394 ? ? bmse000669 5 16 2 32.5592 ? ? bmse000669 5 17 1 2.0331 ? ? bmse000669 5 17 2 32.397 ? ? bmse000669 5 18 1 1.7835 ? ? bmse000669 5 18 2 25.0279 ? ? bmse000669 5 19 1 1.3864 ? ? bmse000669 5 19 2 25.0279 ? ? bmse000669 5 20 1 2.2062 ? ? bmse000669 5 20 2 22.8238 ? ? bmse000669 5 21 1 1.6925 ? ? bmse000669 5 21 2 22.8238 ? ? bmse000669 5 22 1 1.4775 ? ? bmse000669 5 22 2 21.0462 ? ? bmse000669 5 23 1 0.9018 ? ? bmse000669 5 23 2 16.0691 ? ? bmse000669 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 ? ? 5.5638 ? ? ? 1 1 1 H52 ? bmse000669 5 1 2 ? ? 122.5401 ? ? ? 1 1 1 C23 ? bmse000669 5 2 1 ? ? 4.1525 ? ? ? 1 1 1 H53 ? bmse000669 5 2 1 ? ? 4.1525 ? ? ? 1 1 1 H54 ? bmse000669 5 2 2 ? ? 69.8276 ? ? ? 1 1 1 C25 ? bmse000669 5 3 1 ? ? 4.4328 ? ? ? 1 1 1 H32 ? bmse000669 5 3 2 ? ? 68.01 ? ? ? 1 1 1 C12 ? bmse000669 5 4 1 ? ? 2.5726 ? ? ? 1 1 1 H31 "Long range coupling with peak(s) to c 15" bmse000669 5 4 2 ? ? 59.6916 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c 15" bmse000669 5 5 1 ? ? 1.2175 ? ? ? 1 1 1 H26 ? bmse000669 5 5 2 ? ? 58.2838 ? ? ? 1 1 1 C5 ? bmse000669 5 6 1 ? ? 1.041 ? ? ? 1 1 1 H28 "Long range coupling with peak(s) to c 7" bmse000669 5 6 2 ? ? 57.0324 ? ? ? 1 1 1 C8 "Long range coupling with peak(s) to c 7" bmse000669 5 7 1 ? ? 2.1927 ? ? ? 1 1 1 H29 "Long range coupling with peak(s) to c 12" bmse000669 5 7 1 ? ? 2.1927 ? ? ? 1 1 1 H30 "Long range coupling with peak(s) to c 12" bmse000669 5 7 2 ? ? 48.0672 ? ? ? 1 1 1 C10 "Long range coupling with peak(s) to c 12" bmse000669 5 8 1 ? ? 1.6369 ? ? ? 1 1 1 H29 ? bmse000669 5 8 1 ? ? 1.6369 ? ? ? 1 1 1 H30 ? bmse000669 5 8 2 ? ? 48.0672 ? ? ? 1 1 1 C10 ? bmse000669 5 9 1 ? ? 2.2155 ? ? ? 1 1 1 H44 ? bmse000669 5 9 1 ? ? 2.2155 ? ? ? 1 1 1 H45 ? bmse000669 5 9 2 ? ? 35.4778 ? ? ? 1 1 1 C19 ? bmse000669 5 10 1 ? ? 1.8823 ? ? ? 1 1 1 H44 ? bmse000669 5 10 1 ? ? 1.8823 ? ? ? 1 1 1 H45 ? bmse000669 5 10 2 ? ? 35.4778 ? ? ? 1 1 1 C19 ? bmse000669 5 11 1 ? ? 2.406 ? ? ? 1 1 1 H49 ? bmse000669 5 11 1 ? ? 2.406 ? ? ? 1 1 1 H50 ? bmse000669 5 11 2 ? ? 34.3428 ? ? ? 1 1 1 C22 ? bmse000669 5 12 1 ? ? 2.2275 ? ? ? 1 1 1 H49 ? bmse000669 5 12 1 ? ? 2.2275 ? ? ? 1 1 1 H50 ? bmse000669 5 12 2 ? ? 34.3428 ? ? ? 1 1 1 C22 ? bmse000669 5 13 1 ? ? 2.0212 ? ? ? 1 1 1 H35 ? bmse000669 5 13 1 ? ? 2.0212 ? ? ? 1 1 1 H36 ? bmse000669 5 13 2 ? ? 33.5645 ? ? ? 1 1 1 C14 ? bmse000669 5 14 1 ? ? 1.077 ? ? ? 1 1 1 H35 ? bmse000669 5 14 1 ? ? 1.077 ? ? ? 1 1 1 H36 ? bmse000669 5 14 2 ? ? 33.5645 ? ? ? 1 1 1 C14 ? bmse000669 5 15 1 ? ? 2.5408 ? ? ? 1 1 1 H42 ? bmse000669 5 15 1 ? ? 2.5408 ? ? ? 1 1 1 H43 ? bmse000669 5 15 2 ? ? 32.5592 ? ? ? 1 1 1 C18 ? bmse000669 5 16 1 ? ? 2.2394 ? ? ? 1 1 1 H42 ? bmse000669 5 16 1 ? ? 2.2394 ? ? ? 1 1 1 H43 ? bmse000669 5 16 2 ? ? 32.5592 ? ? ? 1 1 1 C18 ? bmse000669 5 17 1 ? ? 2.0331 ? ? ? 1 1 1 H27 ? bmse000669 5 17 2 ? ? 32.397 ? ? ? 1 1 1 C7 ? bmse000669 5 18 1 ? ? 1.7835 ? ? ? 1 1 1 H33 "Long range coupling with peak(s) to c 5" bmse000669 5 18 1 ? ? 1.7835 ? ? ? 1 1 1 H34 "Long range coupling with peak(s) to c 5" bmse000669 5 18 2 ? ? 25.0279 ? ? ? 1 1 1 C13 "Long range coupling with peak(s) to c 5" bmse000669 5 19 1 ? ? 1.3864 ? ? ? 1 1 1 H33 ? bmse000669 5 19 1 ? ? 1.3864 ? ? ? 1 1 1 H34 ? bmse000669 5 19 2 ? ? 25.0279 ? ? ? 1 1 1 C13 ? bmse000669 5 20 1 ? ? 2.2062 ? ? ? 1 1 1 H37 ? bmse000669 5 20 1 ? ? 2.2062 ? ? ? 1 1 1 H38 ? bmse000669 5 20 2 ? ? 22.8238 ? ? ? 1 1 1 C15 ? bmse000669 5 21 1 ? ? 1.6925 ? ? ? 1 1 1 H37 ? bmse000669 5 21 1 ? ? 1.6925 ? ? ? 1 1 1 H38 ? bmse000669 5 21 2 ? ? 22.8238 ? ? ? 1 1 1 C15 ? bmse000669 5 22 1 ? ? 1.4775 ? ? ? 1 1 1 H46 ? bmse000669 5 22 1 ? ? 1.4775 ? ? ? 1 1 1 H47 ? bmse000669 5 22 1 ? ? 1.4775 ? ? ? 1 1 1 H48 ? bmse000669 5 22 2 ? ? 21.0462 ? ? ? 1 1 1 C20 ? bmse000669 5 23 1 ? ? 0.9018 ? ? ? 1 1 1 H39 ? bmse000669 5 23 1 ? ? 0.9018 ? ? ? 1 1 1 H40 ? bmse000669 5 23 1 ? ? 0.9018 ? ? ? 1 1 1 H41 ? bmse000669 5 23 2 ? ? 16.0691 ? ? ? 1 1 1 C17 ? bmse000669 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 bmse000669 _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" ? 6493.50649350649 ? ? bmse000669 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000669 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 ? ? bmse000669 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000669 6 2 ? ? bmse000669 6 3 ? ? bmse000669 6 4 ? ? bmse000669 6 5 ? ? bmse000669 6 6 ? ? bmse000669 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 1.493 ? ? bmse000669 6 1 2 172.298 ? ? bmse000669 6 2 1 1.493 ? ? bmse000669 6 2 2 57.031 ? ? bmse000669 6 3 1 1.493 ? ? bmse000669 6 3 2 35.616 ? ? bmse000669 6 4 1 0.907 ? ? bmse000669 6 4 2 59.49 ? ? bmse000669 6 5 1 0.907 ? ? bmse000669 6 5 2 58.709 ? ? bmse000669 6 6 1 0.907 ? ? bmse000669 6 6 2 44.357 ? ? bmse000669 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 ? ? 1.493 ? ? ? 1 1 1 H46 ? bmse000669 6 1 1 ? ? 1.493 ? ? ? 1 1 1 H47 ? bmse000669 6 1 1 ? ? 1.493 ? ? ? 1 1 1 H48 ? bmse000669 6 1 2 ? ? 172.298 ? ? ? 1 1 1 C16 ? bmse000669 6 2 1 ? ? 1.493 ? ? ? 1 1 1 H46 ? bmse000669 6 2 1 ? ? 1.493 ? ? ? 1 1 1 H47 ? bmse000669 6 2 1 ? ? 1.493 ? ? ? 1 1 1 H48 ? bmse000669 6 2 2 ? ? 57.031 ? ? ? 1 1 1 C8 ? bmse000669 6 3 1 ? ? 1.493 ? ? ? 1 1 1 H46 ? bmse000669 6 3 1 ? ? 1.493 ? ? ? 1 1 1 H47 ? bmse000669 6 3 1 ? ? 1.493 ? ? ? 1 1 1 H48 ? bmse000669 6 3 2 ? ? 35.616 ? ? ? 1 1 1 C19 ? bmse000669 6 4 1 ? ? 0.907 ? ? ? 1 1 1 H39 ? bmse000669 6 4 1 ? ? 0.907 ? ? ? 1 1 1 H40 ? bmse000669 6 4 1 ? ? 0.907 ? ? ? 1 1 1 H41 ? bmse000669 6 4 2 ? ? 59.49 ? ? ? 1 1 1 C11 ? bmse000669 6 5 1 ? ? 0.907 ? ? ? 1 1 1 H39 ? bmse000669 6 5 1 ? ? 0.907 ? ? ? 1 1 1 H40 ? bmse000669 6 5 1 ? ? 0.907 ? ? ? 1 1 1 H41 ? bmse000669 6 5 2 ? ? 58.709 ? ? ? 1 1 1 C5 ? bmse000669 6 6 1 ? ? 0.907 ? ? ? 1 1 1 H39 ? bmse000669 6 6 1 ? ? 0.907 ? ? ? 1 1 1 H40 ? bmse000669 6 6 1 ? ? 0.907 ? ? ? 1 1 1 H41 ? bmse000669 6 6 2 ? ? 44.357 ? ? ? 1 1 1 C6 ? bmse000669 6 stop_ save_