data_bmse000551 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000551 _Entry.Title methyl_jasmonate _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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 methyl_jasmonate 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 ? ? bmse000551 2 Olivia Banca ? ? bmse000551 3 Mark Anderson E. ? bmse000551 4 John Markley L. ? bmse000551 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 bmse000551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 13 bmse000551 "1H chemical shifts" 20 bmse000551 "1H chemical shifts" 20 bmse000551 "1H chemical shifts" 20 bmse000551 "1H chemical shifts" 20 bmse000551 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000551 2 2009-02-24 2009-02-24 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000551 3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000551 4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000551 5 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000551 6 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000551 7 2009-07-17 2009-07-17 update Author "removed previous assignments, previous spectral peaks" bmse000551 8 2009-07-17 2009-07-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000551 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000551 10 2009-08-25 2009-08-25 update Author "removed previous assignments, previous spectral peaks" bmse000551 11 2009-08-25 2009-08-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000551 12 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000551 13 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000551 14 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000551 15 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000551 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000551 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000551 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000551 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000551 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000551 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165331 to database loop" bmse000551 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000551 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000551 _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. ? bmse000551 1 2 T. Barrett T. ? ? bmse000551 1 3 D. Benson D. A. ? bmse000551 1 4 S. Bryant S. H. ? bmse000551 1 5 K. Canese K. ? ? bmse000551 1 6 V. Chetvenin V. ? ? bmse000551 1 7 D. Church D. M. ? bmse000551 1 8 M. DiCuccio M. ? ? bmse000551 1 9 R. Edgar R. ? ? bmse000551 1 10 S. Federhen S. ? ? bmse000551 1 11 L. Geer L. Y. ? bmse000551 1 12 W. Helmberg W. ? ? bmse000551 1 13 Y. Kapustin Y. ? ? bmse000551 1 14 D. Kenton D. L. ? bmse000551 1 15 O. Khovayko O. ? ? bmse000551 1 16 D. Lipman D. J. ? bmse000551 1 17 T. Madden T. L. ? bmse000551 1 18 D. Maglott D. R. ? bmse000551 1 19 J. Ostell J. ? ? bmse000551 1 20 K. Pruitt K. D. ? bmse000551 1 21 G. Schuler G. D. ? bmse000551 1 22 L. Schriml L. M. ? bmse000551 1 23 E. Sequeira E. ? ? bmse000551 1 24 S. Sherry S. T. ? bmse000551 1 25 K. Sirotkin K. ? ? bmse000551 1 26 A. Souvorov A. ? ? bmse000551 1 27 G. Starchenko G. ? ? bmse000551 1 28 T. Suzek T. O. ? bmse000551 1 29 R. Tatusov R. ? ? bmse000551 1 30 T. Tatusova T. A. ? bmse000551 1 31 L. Bagner L. ? ? bmse000551 1 32 E. Yaschenko E. ? ? bmse000551 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000551 _Assembly.ID 1 _Assembly.Name 'methyl jasmonate' _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 methyl-jasmonate 1 $methyl-jasmonate yes native no no ? ? ? bmse000551 1 stop_ save_ save_methyl-jasmonate _Entity.Sf_category entity _Entity.Sf_framecode methyl-jasmonate _Entity.Entry_ID bmse000551 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name methyl-jasmonate _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 bmse000551 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 bmse000551 _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 $methyl-jasmonate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000551 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 bmse000551 _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 $methyl-jasmonate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000551 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000551 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'methyl jasmonate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000551 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3 ; _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 'C13 H20 O3' _Chem_comp.Formula_weight 224.2961 _Chem_comp.Formula_mono_iso_wt_nat 224.1412445083 _Chem_comp.Formula_mono_iso_wt_13C 237.1848573997 _Chem_comp.Formula_mono_iso_wt_15N 224.1412445083 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1848573997 _Chem_comp.Image_file_name standards/methyl_jasmonate/lit/62388.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/methyl_jasmonate/lit/62388.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 "Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate" synonym bmse000551 1 "Methyl jasmonate" synonym bmse000551 1 "3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester" synonym bmse000551 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 "methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate" PUBCHEM_IUPAC_NAME bmse000551 1 "2-(3-keto-2-pent-2-enyl-cyclopentyl)acetic acid methyl ester" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000551 1 "methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate" PUBCHEM_IUPAC_OPENEYE_NAME bmse000551 1 "2-(3-oxo-2-pent-2-enylcyclopentyl)acetic acid methyl ester" PUBCHEM_IUPAC_CAS_NAME bmse000551 1 "methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)ethanoate" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000551 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCC=CCC1C(CCC1=O)CC(=O)OC bmse000551 1 isomeric CCC=CCC1C(CCC1=O)CC(=O)OC bmse000551 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 ? ? ? ? 7.9575 -1.3157 bmse000551 1 O2 O ? ? ? ? 2.7431 -1.6759 bmse000551 1 O3 O ? ? ? ? 3.9021 -2.9630 bmse000551 1 C4 C ? ? ? ? 5.3884 -1.6248 bmse000551 1 C5 C ? ? ? ? 6.1974 -1.0370 bmse000551 1 C6 C ? ? ? ? 5.6974 -2.5758 bmse000551 1 C7 C ? ? ? ? 6.6974 -2.5758 bmse000551 1 C8 C ? ? ? ? 7.0064 -1.6248 bmse000551 1 C9 C ? ? ? ? 4.4374 -1.3157 bmse000551 1 C10 C ? ? ? ? 6.1974 -0.0370 bmse000551 1 C11 C ? ? ? ? 7.0635 0.4630 bmse000551 1 C12 C ? ? ? ? 3.6942 -1.9849 bmse000551 1 C13 C ? ? ? ? 7.0635 1.4630 bmse000551 1 C14 C ? ? ? ? 7.9295 1.9630 bmse000551 1 C15 C ? ? ? ? 2.0000 -2.3450 bmse000551 1 C16 C ? ? ? ? 7.9295 2.9630 bmse000551 1 H17 H ? ? ? ? 4.9500 -2.0632 bmse000551 1 H18 H ? ? ? ? 6.7498 -0.7555 bmse000551 1 H19 H ? ? ? ? 5.0910 -2.7047 bmse000551 1 H20 H ? ? ? ? 5.7622 -3.1924 bmse000551 1 H21 H ? ? ? ? 6.6326 -3.1924 bmse000551 1 H22 H ? ? ? ? 7.3039 -2.7047 bmse000551 1 H23 H ? ? ? ? 4.7284 -0.7683 bmse000551 1 H24 H ? ? ? ? 3.9488 -0.9340 bmse000551 1 H25 H ? ? ? ? 5.9854 0.5456 bmse000551 1 H26 H ? ? ? ? 5.5868 -0.1446 bmse000551 1 H27 H ? ? ? ? 7.6004 0.1530 bmse000551 1 H28 H ? ? ? ? 6.5265 1.7730 bmse000551 1 H29 H ? ? ? ? 8.1415 1.3804 bmse000551 1 H30 H ? ? ? ? 8.5401 2.0707 bmse000551 1 H31 H ? ? ? ? 8.5495 2.9630 bmse000551 1 H32 H ? ? ? ? 7.9295 3.5830 bmse000551 1 H33 H ? ? ? ? 7.3095 2.9630 bmse000551 1 H34 H ? ? ? ? 1.5851 -1.8842 bmse000551 1 H35 H ? ? ? ? 1.5393 -2.7599 bmse000551 1 H36 H ? ? ? ? 2.4149 -2.8057 bmse000551 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 ? bmse000551 1 O2 O2 ? bmse000551 1 O3 O3 ? bmse000551 1 C4 C4 ? bmse000551 1 C5 C5 ? bmse000551 1 C6 C6 ? bmse000551 1 C7 C7 ? bmse000551 1 C8 C8 ? bmse000551 1 C9 C9 ? bmse000551 1 C10 C10 ? bmse000551 1 C11 C11 ? bmse000551 1 C12 C12 ? bmse000551 1 C13 C13 ? bmse000551 1 C14 C14 ? bmse000551 1 C15 C15 ? bmse000551 1 C16 C16 ? bmse000551 1 H17 H17 ? bmse000551 1 H18 H18 ? bmse000551 1 H19 H19 ? bmse000551 1 H20 H20 ? bmse000551 1 H21 H21 ? bmse000551 1 H22 H22 ? bmse000551 1 H23 H23 ? bmse000551 1 H24 H24 ? bmse000551 1 H25 H25 ? bmse000551 1 H26 H26 ? bmse000551 1 H27 H27 ? bmse000551 1 H28 H28 ? bmse000551 1 H29 H29 ? bmse000551 1 H30 H30 ? bmse000551 1 H31 H31 ? bmse000551 1 H32 H32 ? bmse000551 1 H33 H33 ? bmse000551 1 H34 H34 ? bmse000551 1 H35 H35 ? bmse000551 1 H36 H36 ? bmse000551 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 C8 ? bmse000551 1 2 covalent SING O2 C12 ? bmse000551 1 3 covalent SING O2 C15 ? bmse000551 1 4 covalent DOUB O3 C12 ? bmse000551 1 5 covalent SING C4 C5 ? bmse000551 1 6 covalent SING C4 C6 ? bmse000551 1 7 covalent SING C4 C9 ? bmse000551 1 8 covalent SING C4 H17 ? bmse000551 1 9 covalent SING C5 C8 ? bmse000551 1 10 covalent SING C5 C10 ? bmse000551 1 11 covalent SING C5 H18 ? bmse000551 1 12 covalent SING C6 C7 ? bmse000551 1 13 covalent SING C6 H19 ? bmse000551 1 14 covalent SING C6 H20 ? bmse000551 1 15 covalent SING C7 C8 ? bmse000551 1 16 covalent SING C7 H21 ? bmse000551 1 17 covalent SING C7 H22 ? bmse000551 1 18 covalent SING C9 C12 ? bmse000551 1 19 covalent SING C9 H23 ? bmse000551 1 20 covalent SING C9 H24 ? bmse000551 1 21 covalent SING C10 C11 ? bmse000551 1 22 covalent SING C10 H25 ? bmse000551 1 23 covalent SING C10 H26 ? bmse000551 1 24 covalent DOUB C11 C13 ? bmse000551 1 25 covalent SING C11 H27 ? bmse000551 1 26 covalent SING C13 C14 ? bmse000551 1 27 covalent SING C13 H28 ? bmse000551 1 28 covalent SING C14 C16 ? bmse000551 1 29 covalent SING C14 H29 ? bmse000551 1 30 covalent SING C14 H30 ? bmse000551 1 31 covalent SING C15 H34 ? bmse000551 1 32 covalent SING C15 H35 ? bmse000551 1 33 covalent SING C15 H36 ? bmse000551 1 34 covalent SING C16 H31 ? bmse000551 1 35 covalent SING C16 H32 ? bmse000551 1 36 covalent SING C16 H33 ? bmse000551 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 85165331 sid ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no PubChem 62388 cid ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no PubChem 24864478 sid ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no PubChem 4551186 sid ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no PubChem 43119511 sid ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no Sigma-Aldrich 392707_ALDRICH ? ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no ChemSpider 56176 ? ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 no ChemDB 4259934 ? ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 yes MMCD cq_08134 ? ? "methyl jasmonate" ? "matching entry" ? bmse000551 1 yes MDL MFCD00151382 ? ? "methyl jasmonate" ? "matching entry" ? bmse000551 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 bmse000551 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000551 _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 "methyl jasmonate" "natural abundance" 1 $methyl-jasmonate ? Solute Saturated ? ? 1 ? Sigma "methyl jasmonate" n/a bmse000551 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000551 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000551 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 bmse000551 _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 bmse000551 1 temperature 298 ? K bmse000551 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000551 _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" ? ? bmse000551 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000551 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000551 _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" ? ? bmse000551 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000551 2 Processing bmse000551 2 "Data analysis" bmse000551 2 "Peak picking" bmse000551 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000551 _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" ? ? bmse000551 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000551 3 "Peak picking" bmse000551 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000551 _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." ? ? bmse000551 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000551 4 "Peak picking" bmse000551 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000551 _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 bmse000551 _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 ? ? bmse000551 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000551 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/methyl_jasmonate/nmr/bmse000551/1H/* "Time-domain (raw spectral data)" ? bmse000551 1 1 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/1H.png "Spectral image" ? bmse000551 1 2 standards/methyl_jasmonate/nmr/bmse000551/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000551 1 2 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000551 1 3 standards/methyl_jasmonate/nmr/bmse000551/13C/* "Time-domain (raw spectral data)" ? bmse000551 1 3 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/13C.png "Spectral image" ? bmse000551 1 4 standards/methyl_jasmonate/nmr/bmse000551/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000551 1 4 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/DEPT_90.png "Spectral image" ? bmse000551 1 5 standards/methyl_jasmonate/nmr/bmse000551/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000551 1 5 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/DEPT_135.png "Spectral image" ? bmse000551 1 6 standards/methyl_jasmonate/nmr/bmse000551/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000551 1 6 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000551 1 7 standards/methyl_jasmonate/nmr/bmse000551/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000551 1 7 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000551 1 8 standards/methyl_jasmonate/nmr/bmse000551/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000551 1 8 standards/methyl_jasmonate/nmr/bmse000551/spectra_png/HH_COSY.png "Spectral image" ? bmse000551 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 bmse000551 _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 ? ? ? bmse000551 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000551 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 bmse000551 _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 bmse000551 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000551 1 3 "1D 13C" 1 $sample_1 bmse000551 1 4 "1D DEPT90" 1 $sample_1 bmse000551 1 5 "1D DEPT135" 1 $sample_1 bmse000551 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000551 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000551 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000551 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 ? ? bmse000551 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 C4 C 13 37.940 ? ? 1 ? ? ? C4 ? bmse000551 1 2 1 1 1 C5 C 13 53.940 ? ? 1 ? ? ? C5 ? bmse000551 1 3 1 1 1 C6 C 13 27.173 ? ? 1 ? ? ? C6 ? bmse000551 1 4 1 1 1 C7 C 13 37.702 ? ? 1 ? ? ? C7 ? bmse000551 1 5 1 1 1 C8 C 13 218.914 ? ? 1 ? ? ? C8 ? bmse000551 1 6 1 1 1 C9 C 13 38.746 ? ? 1 ? ? ? C9 ? bmse000551 1 7 1 1 1 C10 C 13 25.411 ? ? 1 ? ? ? C10 ? bmse000551 1 8 1 1 1 C11 C 13 124.864 ? ? 1 ? ? ? C11 ? bmse000551 1 9 1 1 1 C12 C 13 172.486 ? ? 1 ? ? ? C12 ? bmse000551 1 10 1 1 1 C13 C 13 134.033 ? ? 1 ? ? ? C13 ? bmse000551 1 11 1 1 1 C14 C 13 20.547 ? ? 1 ? ? ? C14 ? bmse000551 1 12 1 1 1 C15 C 13 51.571 ? ? 1 ? ? ? C15 ? bmse000551 1 13 1 1 1 C16 C 13 14.049 ? ? 1 ? ? ? C16 ? bmse000551 1 14 1 1 1 H17 H 1 2.305 ? ? 4 ? ? ? H17 ? bmse000551 1 15 1 1 1 H18 H 1 1.892 ? ? 1 ? ? ? H18 ? bmse000551 1 16 1 1 1 H19 H 1 2.305 ? ? 4 ? ? ? H19 ? bmse000551 1 17 1 1 1 H20 H 1 1.495 ? ? 4 ? ? ? H20 ? bmse000551 1 18 1 1 1 H21 H 1 2.085 ? ? 4 ? ? ? H21 ? bmse000551 1 19 1 1 1 H22 H 1 2.305 ? ? 4 ? ? ? H22 ? bmse000551 1 20 1 1 1 H23 H 1 2.712 ? ? 2 ? ? ? H23 ? bmse000551 1 21 1 1 1 H24 H 1 2.412 ? ? 1 ? ? ? H24 ? bmse000551 1 22 1 1 1 H25 H 1 2.305 ? ? 4 ? ? ? H25 ? bmse000551 1 23 1 1 1 H26 H 1 2.305 ? ? 4 ? ? ? H26 ? bmse000551 1 24 1 1 1 H27 H 1 5.254 ? ? 1 ? ? ? H27 ? bmse000551 1 25 1 1 1 H28 H 1 5.455 ? ? 1 ? ? ? H28 ? bmse000551 1 26 1 1 1 H29 H 1 2.085 ? ? 4 ? ? ? H29 ? bmse000551 1 27 1 1 1 H30 H 1 2.085 ? ? 4 ? ? ? H30 ? bmse000551 1 28 1 1 1 H31 H 1 0.959 ? ? 1 ? ? ? H31 ? bmse000551 1 29 1 1 1 H32 H 1 0.959 ? ? 1 ? ? ? H32 ? bmse000551 1 30 1 1 1 H33 H 1 0.959 ? ? 1 ? ? ? H33 ? bmse000551 1 31 1 1 1 H34 H 1 3.697 ? ? 1 ? ? ? H34 ? bmse000551 1 32 1 1 1 H35 H 1 3.697 ? ? 1 ? ? ? H35 ? bmse000551 1 33 1 1 1 H36 H 1 3.697 ? ? 1 ? ? ? H36 ? bmse000551 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 14 bmse000551 1 1 18 bmse000551 1 1 19 bmse000551 1 2 16 bmse000551 1 2 17 bmse000551 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 bmse000551 _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 ? ? bmse000551 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 ? ? bmse000551 1 4 $software_4 ? ? bmse000551 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000551 1 2 ? ? bmse000551 1 3 ? ? bmse000551 1 4 ? ? bmse000551 1 5 ? ? bmse000551 1 6 ? ? bmse000551 1 7 ? ? bmse000551 1 8 ? ? bmse000551 1 9 ? ? bmse000551 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 bmse000551 1 2 1 ? integration bmse000551 1 3 3 ? integration bmse000551 1 4 2 ? integration bmse000551 1 5 6 ? integration bmse000551 1 6 3 ? integration bmse000551 1 7 1 ? integration bmse000551 1 8 1 ? integration bmse000551 1 9 3 ? integration bmse000551 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 5.455 ? m bmse000551 1 2 1 5.254 ? m bmse000551 1 3 1 3.697 ? s bmse000551 1 4 1 2.711 ? m bmse000551 1 5 1 2.305 ? m bmse000551 1 6 1 2.085 ? m bmse000551 1 7 1 1.892 ? m bmse000551 1 8 1 1.495 ? qn bmse000551 1 9 1 0.959 ? t bmse000551 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 ? ? 5.455 ? ? ? 1 1 1 H28 ? bmse000551 1 2 1 ? ? 5.254 ? ? ? 1 1 1 H27 ? bmse000551 1 3 1 ? ? 3.697 ? ? ? 1 1 1 H34 ? bmse000551 1 3 1 ? ? 3.697 ? ? ? 1 1 1 H35 ? bmse000551 1 3 1 ? ? 3.697 ? ? ? 1 1 1 H36 ? bmse000551 1 4 1 ? ? 2.711 ? ? ? 1 1 1 H23 ? bmse000551 1 4 1 ? ? 2.711 ? ? ? 1 1 1 H24 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H17 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H19 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H20 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H21 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H22 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H25 ? bmse000551 1 5 1 ? ? 2.305 ? ? ? 1 1 1 H26 ? bmse000551 1 6 1 ? ? 2.085 ? ? ? 1 1 1 H17 ? bmse000551 1 6 1 ? ? 2.085 ? ? ? 1 1 1 H21 ? bmse000551 1 6 1 ? ? 2.085 ? ? ? 1 1 1 H22 ? bmse000551 1 6 1 ? ? 2.085 ? ? ? 1 1 1 H29 ? bmse000551 1 6 1 ? ? 2.085 ? ? ? 1 1 1 H30 ? bmse000551 1 7 1 ? ? 1.892 ? ? ? 1 1 1 H18 ? bmse000551 1 8 1 ? ? 1.495 ? ? ? 1 1 1 H19 ? bmse000551 1 8 1 ? ? 1.495 ? ? ? 1 1 1 H20 ? bmse000551 1 9 1 ? ? 0.959 ? ? ? 1 1 1 H31 ? bmse000551 1 9 1 ? ? 0.959 ? ? ? 1 1 1 H32 ? bmse000551 1 9 1 ? ? 0.959 ? ? ? 1 1 1 H33 ? bmse000551 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 ? ? bmse000551 1 2 ? ? bmse000551 1 3 ? ? bmse000551 1 4 ? ? bmse000551 1 5 ? ? bmse000551 1 6 ? ? bmse000551 1 7 ? ? bmse000551 1 8 ? ? bmse000551 1 9 ? ? bmse000551 1 10 ? ? bmse000551 1 11 ? ? bmse000551 1 12 ? ? bmse000551 1 13 ? ? bmse000551 1 14 ? ? bmse000551 1 15 ? ? bmse000551 1 16 ? ? bmse000551 1 17 ? ? bmse000551 1 18 ? ? bmse000551 1 19 ? ? bmse000551 1 20 ? ? bmse000551 1 21 ? ? bmse000551 1 22 ? ? bmse000551 1 23 ? ? bmse000551 1 24 ? ? bmse000551 1 25 ? ? bmse000551 1 26 ? ? bmse000551 1 27 ? ? bmse000551 1 28 ? ? bmse000551 1 29 ? ? bmse000551 1 30 ? ? bmse000551 1 31 ? ? bmse000551 1 32 ? ? bmse000551 1 33 ? ? bmse000551 1 34 ? ? bmse000551 1 35 ? ? bmse000551 1 36 ? ? bmse000551 1 37 ? ? bmse000551 1 38 ? ? bmse000551 1 39 ? ? bmse000551 1 40 ? ? bmse000551 1 41 ? ? bmse000551 1 42 ? ? bmse000551 1 43 ? ? bmse000551 1 44 ? ? bmse000551 1 45 ? ? bmse000551 1 46 ? ? bmse000551 1 47 ? ? bmse000551 1 48 ? ? bmse000551 1 49 ? ? bmse000551 1 50 ? ? bmse000551 1 51 ? ? bmse000551 1 52 ? ? bmse000551 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 2.325 ? Height bmse000551 1 2 4.675 ? Height bmse000551 1 3 4.061 ? Height bmse000551 1 4 5.919 ? Height bmse000551 1 5 3.344 ? Height bmse000551 1 6 3.344 ? Height bmse000551 1 7 2.930 ? Height bmse000551 1 8 5.831 ? Height bmse000551 1 9 5.005 ? Height bmse000551 1 10 2.462 ? Height bmse000551 1 11 100.321 ? Height bmse000551 1 12 2.741 ? Height bmse000551 1 13 10.615 ? Height bmse000551 1 14 3.544 ? Height bmse000551 1 15 12.448 ? Height bmse000551 1 16 3.684 ? Height bmse000551 1 17 6.676 ? Height bmse000551 1 18 20.037 ? Height bmse000551 1 19 25.427 ? Height bmse000551 1 20 21.425 ? Height bmse000551 1 21 15.859 ? Height bmse000551 1 22 20.490 ? Height bmse000551 1 23 12.281 ? Height bmse000551 1 24 16.110 ? Height bmse000551 1 25 11.439 ? Height bmse000551 1 26 6.027 ? Height bmse000551 1 27 5.090 ? Height bmse000551 1 28 7.932 ? Height bmse000551 1 29 6.334 ? Height bmse000551 1 30 5.206 ? Height bmse000551 1 31 6.775 ? Height bmse000551 1 32 8.267 ? Height bmse000551 1 33 8.151 ? Height bmse000551 1 34 7.456 ? Height bmse000551 1 35 14.189 ? Height bmse000551 1 36 17.328 ? Height bmse000551 1 37 12.856 ? Height bmse000551 1 38 5.013 ? Height bmse000551 1 39 3.349 ? Height bmse000551 1 40 6.118 ? Height bmse000551 1 41 6.237 ? Height bmse000551 1 42 6.009 ? Height bmse000551 1 43 3.388 ? Height bmse000551 1 44 3.419 ? Height bmse000551 1 45 2.322 ? Height bmse000551 1 46 5.314 ? Height bmse000551 1 47 7.595 ? Height bmse000551 1 48 4.954 ? Height bmse000551 1 49 2.175 ? Height bmse000551 1 50 22.971 ? Height bmse000551 1 51 46.498 ? Height bmse000551 1 52 24.240 ? Height bmse000551 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 5.480 ? bmse000551 1 2 1 5.465 ? bmse000551 1 3 1 5.459 ? bmse000551 1 4 1 5.444 ? bmse000551 1 5 1 5.430 ? bmse000551 1 6 1 5.430 ? bmse000551 1 7 1 5.285 ? bmse000551 1 8 1 5.270 ? bmse000551 1 9 1 5.249 ? bmse000551 1 10 1 5.234 ? bmse000551 1 11 1 3.698 ? bmse000551 1 12 1 2.738 ? bmse000551 1 13 1 2.721 ? bmse000551 1 14 1 2.711 ? bmse000551 1 15 1 2.700 ? bmse000551 1 16 1 2.683 ? bmse000551 1 17 1 2.390 ? bmse000551 1 18 1 2.374 ? bmse000551 1 19 1 2.362 ? bmse000551 1 20 1 2.351 ? bmse000551 1 21 1 2.331 ? bmse000551 1 22 1 2.324 ? bmse000551 1 23 1 2.314 ? bmse000551 1 24 1 2.303 ? bmse000551 1 25 1 2.297 ? bmse000551 1 26 1 2.285 ? bmse000551 1 27 1 2.270 ? bmse000551 1 28 1 2.244 ? bmse000551 1 29 1 2.230 ? bmse000551 1 30 1 2.219 ? bmse000551 1 31 1 2.149 ? bmse000551 1 32 1 2.127 ? bmse000551 1 33 1 2.110 ? bmse000551 1 34 1 2.089 ? bmse000551 1 35 1 2.070 ? bmse000551 1 36 1 2.055 ? bmse000551 1 37 1 2.039 ? bmse000551 1 38 1 2.025 ? bmse000551 1 39 1 1.914 ? bmse000551 1 40 1 1.903 ? bmse000551 1 41 1 1.894 ? bmse000551 1 42 1 1.885 ? bmse000551 1 43 1 1.874 ? bmse000551 1 44 1 1.722 ? bmse000551 1 45 1 1.537 ? bmse000551 1 46 1 1.514 ? bmse000551 1 47 1 1.495 ? bmse000551 1 48 1 1.476 ? bmse000551 1 49 1 1.454 ? bmse000551 1 50 1 0.973 ? bmse000551 1 51 1 0.959 ? bmse000551 1 52 1 0.943 ? bmse000551 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 bmse000551 _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 ? ? bmse000551 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 ? ? bmse000551 2 4 $software_4 ? ? bmse000551 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000551 2 2 ? ? bmse000551 2 3 ? ? bmse000551 2 4 ? ? bmse000551 2 5 ? ? bmse000551 2 6 ? ? bmse000551 2 7 ? ? bmse000551 2 8 ? ? bmse000551 2 9 ? ? bmse000551 2 10 ? ? bmse000551 2 11 ? ? bmse000551 2 12 ? ? bmse000551 2 13 ? ? bmse000551 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 1 218.914 ? s bmse000551 2 2 1 172.486 ? s bmse000551 2 3 1 134.033 ? s bmse000551 2 4 1 124.864 ? s bmse000551 2 5 1 53.940 ? s bmse000551 2 6 1 51.571 ? s bmse000551 2 7 1 38.746 ? s bmse000551 2 8 1 37.940 ? s bmse000551 2 9 1 37.702 ? s bmse000551 2 10 1 27.173 ? s bmse000551 2 11 1 25.411 ? s bmse000551 2 12 1 20.547 ? s bmse000551 2 13 1 14.049 ? s bmse000551 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 ? ? 218.914 ? ? ? 1 1 1 C8 ? bmse000551 2 2 1 ? ? 172.486 ? ? ? 1 1 1 C12 ? bmse000551 2 3 1 ? ? 134.033 ? ? ? 1 1 1 C13 ? bmse000551 2 4 1 ? ? 124.864 ? ? ? 1 1 1 C11 ? bmse000551 2 5 1 ? ? 53.940 ? ? ? 1 1 1 C5 ? bmse000551 2 6 1 ? ? 51.571 ? ? ? 1 1 1 C15 ? bmse000551 2 7 1 ? ? 38.746 ? ? ? 1 1 1 C9 ? bmse000551 2 8 1 ? ? 37.940 ? ? ? 1 1 1 C4 ? bmse000551 2 9 1 ? ? 37.702 ? ? ? 1 1 1 C7 ? bmse000551 2 10 1 ? ? 27.173 ? ? ? 1 1 1 C6 ? bmse000551 2 11 1 ? ? 25.411 ? ? ? 1 1 1 C10 ? bmse000551 2 12 1 ? ? 20.547 ? ? ? 1 1 1 C14 ? bmse000551 2 13 1 ? ? 14.049 ? ? ? 1 1 1 C16 ? bmse000551 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 ? ? bmse000551 2 2 ? ? bmse000551 2 3 ? ? bmse000551 2 4 ? ? bmse000551 2 5 ? ? bmse000551 2 6 ? ? bmse000551 2 7 ? ? bmse000551 2 8 ? ? bmse000551 2 9 ? ? bmse000551 2 10 ? ? bmse000551 2 11 ? ? bmse000551 2 12 ? ? bmse000551 2 13 ? ? bmse000551 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 36.519 ? Height bmse000551 2 2 41.228 ? Height bmse000551 2 3 81.858 ? Height bmse000551 2 4 73.249 ? Height bmse000551 2 5 106.711 ? Height bmse000551 2 6 44.510 ? Height bmse000551 2 7 73.824 ? Height bmse000551 2 8 92.392 ? Height bmse000551 2 9 74.811 ? Height bmse000551 2 10 81.110 ? Height bmse000551 2 11 90.746 ? Height bmse000551 2 12 57.399 ? Height bmse000551 2 13 57.522 ? Height bmse000551 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 1 218.980 ? bmse000551 2 2 1 172.558 ? bmse000551 2 3 1 134.101 ? bmse000551 2 4 1 124.932 ? bmse000551 2 5 1 54.007 ? bmse000551 2 6 1 51.637 ? bmse000551 2 7 1 38.808 ? bmse000551 2 8 1 38.008 ? bmse000551 2 9 1 37.769 ? bmse000551 2 10 1 27.234 ? bmse000551 2 11 1 25.479 ? bmse000551 2 12 1 20.616 ? bmse000551 2 13 1 14.108 ? bmse000551 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 bmse000551 _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 ? ? bmse000551 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 ? ? bmse000551 3 4 $software_4 ? ? bmse000551 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000551 3 2 ? ? bmse000551 3 3 ? ? bmse000551 3 4 ? ? bmse000551 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 1 134.091 ? s bmse000551 3 2 1 124.919 ? s bmse000551 3 3 1 53.988 ? s bmse000551 3 4 1 37.986 ? s bmse000551 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 ? ? 134.091 ? ? ? 1 1 1 C13 ? bmse000551 3 2 1 ? ? 124.919 ? ? ? 1 1 1 C11 ? bmse000551 3 3 1 ? ? 53.988 ? ? ? 1 1 1 C5 ? bmse000551 3 4 1 ? ? 37.986 ? ? ? 1 1 1 C4 ? bmse000551 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 bmse000551 _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 ? ? bmse000551 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 ? ? bmse000551 4 4 $software_4 ? ? bmse000551 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000551 4 2 ? ? bmse000551 4 3 ? ? bmse000551 4 4 ? ? bmse000551 4 5 ? ? bmse000551 4 6 ? ? bmse000551 4 7 ? ? bmse000551 4 8 ? ? bmse000551 4 9 ? ? bmse000551 4 10 ? ? bmse000551 4 11 ? ? bmse000551 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 1 134.091 ? positive ? s bmse000551 4 2 1 124.919 ? positive ? s bmse000551 4 3 1 53.988 ? positive ? s bmse000551 4 4 1 51.619 ? positive ? s bmse000551 4 5 1 38.794 ? negative ? s bmse000551 4 6 1 37.986 ? positive ? s bmse000551 4 7 1 37.747 ? negative ? s bmse000551 4 8 1 27.219 ? negative ? s bmse000551 4 9 1 25.455 ? negative ? s bmse000551 4 10 1 20.592 ? negative ? s bmse000551 4 11 1 14.098 ? positive ? s bmse000551 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 ? ? 134.091 ? ? ? 1 1 1 C13 ? bmse000551 4 2 1 ? ? 124.919 ? ? ? 1 1 1 C11 ? bmse000551 4 3 1 ? ? 53.988 ? ? ? 1 1 1 C5 ? bmse000551 4 4 1 ? ? 51.619 ? ? ? 1 1 1 C15 ? bmse000551 4 5 1 ? ? 38.794 ? ? ? 1 1 1 C9 ? bmse000551 4 6 1 ? ? 37.986 ? ? ? 1 1 1 C4 ? bmse000551 4 7 1 ? ? 37.747 ? ? ? 1 1 1 C7 ? bmse000551 4 8 1 ? ? 27.219 ? ? ? 1 1 1 C6 ? bmse000551 4 9 1 ? ? 25.455 ? ? ? 1 1 1 C10 ? bmse000551 4 10 1 ? ? 20.592 ? ? ? 1 1 1 C14 ? bmse000551 4 11 1 ? ? 14.098 ? ? ? 1 1 1 C16 ? bmse000551 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 bmse000551 _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" ? 4699.24812030075 ? ? bmse000551 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000551 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 ? ? bmse000551 5 3 $software_3 ? ? bmse000551 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000551 5 2 ? ? bmse000551 5 3 ? ? bmse000551 5 4 ? ? bmse000551 5 5 ? ? bmse000551 5 6 ? ? bmse000551 5 7 ? ? bmse000551 5 8 ? ? bmse000551 5 9 ? ? bmse000551 5 10 ? ? bmse000551 5 11 ? ? bmse000551 5 12 ? ? bmse000551 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 5.453 ? ? bmse000551 5 1 2 133.882 ? ? bmse000551 5 2 1 5.259 ? ? bmse000551 5 2 2 124.594 ? ? bmse000551 5 3 1 1.894 ? ? bmse000551 5 3 2 53.515 ? ? bmse000551 5 4 1 3.695 ? ? bmse000551 5 4 2 51.489 ? ? bmse000551 5 5 1 2.707 ? ? bmse000551 5 5 2 38.250 ? ? bmse000551 5 6 1 2.333 ? ? bmse000551 5 6 2 37.582 ? ? bmse000551 5 7 1 2.109 ? ? bmse000551 5 7 2 37.582 ? ? bmse000551 5 8 1 2.247 ? ? bmse000551 5 8 2 26.934 ? ? bmse000551 5 9 1 1.494 ? ? bmse000551 5 9 2 26.924 ? ? bmse000551 5 10 1 2.362 ? ? bmse000551 5 10 2 24.962 ? ? bmse000551 5 11 1 2.054 ? ? bmse000551 5 11 2 20.362 ? ? bmse000551 5 12 1 0.959 ? ? bmse000551 5 12 2 13.676 ? ? bmse000551 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 ? ? 5.453 ? ? ? 1 1 1 H28 ? bmse000551 5 1 2 ? ? 133.882 ? ? ? 1 1 1 C13 "Long range coupling with peak(s) to c11" bmse000551 5 2 1 ? ? 5.259 ? ? ? 1 1 1 H27 ? bmse000551 5 2 2 ? ? 124.594 ? ? ? 1 1 1 C11 ? bmse000551 5 3 1 ? ? 1.894 ? ? ? 1 1 1 H18 ? bmse000551 5 3 2 ? ? 53.515 ? ? ? 1 1 1 C5 "Long range coupling with peak(s) to c4" bmse000551 5 4 1 ? ? 3.695 ? ? ? 1 1 1 H34 ? bmse000551 5 4 1 ? ? 3.695 ? ? ? 1 1 1 H35 ? bmse000551 5 4 1 ? ? 3.695 ? ? ? 1 1 1 H36 ? bmse000551 5 4 2 ? ? 51.489 ? ? ? 1 1 1 C15 ? bmse000551 5 5 1 ? ? 2.707 ? ? ? 1 1 1 H23 ? bmse000551 5 5 1 ? ? 2.707 ? ? ? 1 1 1 H24 ? bmse000551 5 5 2 ? ? 38.250 ? ? ? 1 1 1 C9 ? bmse000551 5 6 1 ? ? 2.333 ? ? ? 1 1 1 H17 ? bmse000551 5 6 1 ? ? 2.333 ? ? ? 1 1 1 H21 ? bmse000551 5 6 1 ? ? 2.333 ? ? ? 1 1 1 H22 ? bmse000551 5 6 2 ? ? 37.582 ? ? ? 1 1 1 C7 "broad peak" bmse000551 5 6 2 ? ? 37.582 ? ? ? 1 1 1 C4 "broad peak" bmse000551 5 7 1 ? ? 2.109 ? ? ? 1 1 1 H17 ? bmse000551 5 7 1 ? ? 2.109 ? ? ? 1 1 1 H21 ? bmse000551 5 7 1 ? ? 2.109 ? ? ? 1 1 1 H22 ? bmse000551 5 7 2 ? ? 37.582 ? ? ? 1 1 1 C7 ? bmse000551 5 7 2 ? ? 37.582 ? ? ? 1 1 1 C4 ? bmse000551 5 8 1 ? ? 2.247 ? ? ? 1 1 1 H19 ? bmse000551 5 8 1 ? ? 2.247 ? ? ? 1 1 1 H20 ? bmse000551 5 8 2 ? ? 26.934 ? ? ? 1 1 1 C6 "Long range coupling with peak(s) to c4" bmse000551 5 9 1 ? ? 1.494 ? ? ? 1 1 1 H19 ? bmse000551 5 9 1 ? ? 1.494 ? ? ? 1 1 1 H20 ? bmse000551 5 9 2 ? ? 26.924 ? ? ? 1 1 1 C6 ? bmse000551 5 10 1 ? ? 2.362 ? ? ? 1 1 1 H25 ? bmse000551 5 10 1 ? ? 2.362 ? ? ? 1 1 1 H26 ? bmse000551 5 10 2 ? ? 24.962 ? ? ? 1 1 1 C10 "Long range coupling with peak(s) to c5" bmse000551 5 11 1 ? ? 2.054 ? ? ? 1 1 1 H29 ? bmse000551 5 11 1 ? ? 2.054 ? ? ? 1 1 1 H30 ? bmse000551 5 11 2 ? ? 20.362 ? ? ? 1 1 1 C14 "Long range coupling with peak(s) to c16" bmse000551 5 12 1 ? ? 0.959 ? ? ? 1 1 1 H31 ? bmse000551 5 12 1 ? ? 0.959 ? ? ? 1 1 1 H32 ? bmse000551 5 12 1 ? ? 0.959 ? ? ? 1 1 1 H33 ? bmse000551 5 12 2 ? ? 13.676 ? ? ? 1 1 1 C16 ? bmse000551 5 stop_ save_