data_bmse001157 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001157 _Entry.Title ; 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001157 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001157 2 Lawrence Clos L. J. II bmse001157 3 Christopher Stancic C. . . bmse001157 4 Mark Anderson M. E. . bmse001157 5 John Markley J. L. . bmse001157 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001157 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001157 spectral_peak_list 5 bmse001157 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001157 '1H chemical shifts' 18 bmse001157 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001157 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001157 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001157 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001157 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001157 1 2 Tanya Barrett T. . bmse001157 1 3 Dennis Benson D. A. bmse001157 1 4 Stephen Bryant S. H. bmse001157 1 5 Kathi Canese K. . bmse001157 1 6 Vyacheslav Chetvenin V. . bmse001157 1 7 Deanna Church D. M. bmse001157 1 8 Michael DiCuccio M. . bmse001157 1 9 Ron Edgar R. . bmse001157 1 10 Scott Federhen S. . bmse001157 1 11 Lewis Geer L. Y. bmse001157 1 13 Yuri Kapustin Y. . bmse001157 1 14 Oleg Khovayko O. . bmse001157 1 15 David Landsman D. . bmse001157 1 16 David Lipman D. J. bmse001157 1 17 Thomas Madden T. L. bmse001157 1 18 Donna Maglott D. R. bmse001157 1 19 James Ostell J. . bmse001157 1 20 Vadim Miller V. . bmse001157 1 21 Kim Pruitt K. D. bmse001157 1 22 Gregory Schuler G. D. bmse001157 1 23 Edwin Sequeira E. . bmse001157 1 24 Steven Sherry S. T. bmse001157 1 25 Karl Sirotkin K. . bmse001157 1 26 Alexandre Souvorov A. . bmse001157 1 27 Grigory Starchenko G. . bmse001157 1 28 Roman Tatusov R. L. bmse001157 1 29 Tatiana Tatusova T. A. bmse001157 1 30 Lukas Wagner L. . bmse001157 1 31 Eugene Yaschenko E. . bmse001157 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001157 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001157 2 2 M Jofre M. F. . bmse001157 2 3 James Ellinger J. J. . bmse001157 2 4 William Westler W. M. . bmse001157 2 5 John Markley J. L. . bmse001157 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001157 _Assembly.ID 1 _Assembly.Name 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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.Entry_ID _Entity_assembly.Assembly_ID 1 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol 1 $entity_1 yes native no no bmse001157 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001157 O21 O bmse001157 1 2 1 1 1 1 BMET001157 O22 O bmse001157 1 3 1 1 1 1 BMET001157 O19 O bmse001157 1 4 1 1 1 1 BMET001157 O20 O bmse001157 1 5 1 1 1 1 BMET001157 C11 C bmse001157 1 6 1 1 1 1 BMET001157 C12 C bmse001157 1 7 1 1 1 1 BMET001157 C7 C bmse001157 1 8 1 1 1 1 BMET001157 C8 C bmse001157 1 9 1 1 1 1 BMET001157 C1 C bmse001157 1 10 1 1 1 1 BMET001157 C2 C bmse001157 1 11 1 1 1 1 BMET001157 C13 C bmse001157 1 12 1 1 1 1 BMET001157 C14 C bmse001157 1 13 1 1 1 1 BMET001157 C9 C bmse001157 1 14 1 1 1 1 BMET001157 C10 C bmse001157 1 15 1 1 1 1 BMET001157 C3 C bmse001157 1 16 1 1 1 1 BMET001157 C4 C bmse001157 1 17 1 1 1 1 BMET001157 C17 C bmse001157 1 18 1 1 1 1 BMET001157 C18 C bmse001157 1 19 1 1 1 1 BMET001157 C5 C bmse001157 1 20 1 1 1 1 BMET001157 C6 C bmse001157 1 21 1 1 1 1 BMET001157 C15 C bmse001157 1 22 1 1 1 1 BMET001157 C16 C bmse001157 1 23 1 1 1 1 BMET001157 H43 H bmse001157 1 24 1 1 1 1 BMET001157 H44 H bmse001157 1 25 1 1 1 1 BMET001157 H41 H bmse001157 1 26 1 1 1 1 BMET001157 H42 H bmse001157 1 27 1 1 1 1 BMET001157 H39 H bmse001157 1 28 1 1 1 1 BMET001157 H40 H bmse001157 1 29 1 1 1 1 BMET001157 H33 H bmse001157 1 30 1 1 1 1 BMET001157 H34 H bmse001157 1 31 1 1 1 1 BMET001157 H35 H bmse001157 1 32 1 1 1 1 BMET001157 H36 H bmse001157 1 33 1 1 1 1 BMET001157 H25 H bmse001157 1 34 1 1 1 1 BMET001157 H23 H bmse001157 1 35 1 1 1 1 BMET001157 H24 H bmse001157 1 36 1 1 1 1 BMET001157 H26 H bmse001157 1 37 1 1 1 1 BMET001157 H28 H bmse001157 1 38 1 1 1 1 BMET001157 H27 H bmse001157 1 39 1 1 1 1 BMET001157 H37 H bmse001157 1 40 1 1 1 1 BMET001157 H38 H bmse001157 1 41 1 1 1 1 BMET001157 H29 H bmse001157 1 42 1 1 1 1 BMET001157 H30 H bmse001157 1 43 1 1 1 1 BMET001157 H31 H bmse001157 1 44 1 1 1 1 BMET001157 H32 H bmse001157 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001157 _Entity.ID 1 _Entity.Name 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol _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.Nonpolymer_comp_ID BMET001157 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 302.36488 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001157 $chem_comp_1 bmse001157 1 stop_ save_ #################### # Natural source # #################### 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 bmse001157 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001157 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse001157 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001157 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001157 _Chem_comp.ID BMET001157 _Chem_comp.Provenance BMRB _Chem_comp.Name 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001157 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+ _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H22O4 _Chem_comp.Formula_weight 302.36488 _Chem_comp.Formula_mono_iso_wt_nat 302.151809184001 _Chem_comp.Formula_mono_iso_wt_13C 320.212196268001 _Chem_comp.Formula_mono_iso_wt_15N 302.151809184001 _Chem_comp.Formula_mono_iso_wt_13C_15N 320.212196268001 _Chem_comp.Image_file_name bmse001157.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001157.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Nordihydroguaiaretic acid' name bmse001157 BMET001157 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001157 BMET001157 CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 SMILES_CANONICAL RDKit 2015.09.2 bmse001157 BMET001157 C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1 SMILES_ISOMERIC RDKit 2015.09.2 bmse001157 BMET001157 C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001157 BMET001157 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O SMILES OpenBabel 2.3.2 bmse001157 BMET001157 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001157 BMET001157 HCZKYJDFEPMADG-TXEJJXNPSA-N INCHI_KEY OpenBabel 2.3.2 bmse001157 BMET001157 HCZKYJDFEPMADG-TXEJJXNPSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001157 BMET001157 HCZKYJDFEPMADG-TXEJJXNPSA-N INCHI_KEY RDKit 2015.09.2 bmse001157 BMET001157 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+ INCHI OpenBabel 2.3.2 bmse001157 BMET001157 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+ INCHI PUBCHEM_IUPAC na bmse001157 BMET001157 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+ INCHI RDKit 2015.09.2 bmse001157 BMET001157 Oc1cc(CC(C(Cc2cc(O)c(O)cc2)C)C)ccc1O SMILES RDKit 2015.09.2 bmse001157 BMET001157 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+ INCHI ALATIS 1.0 bmse001157 BMET001157 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001157 BMET001157 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001157 BMET001157 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol PUBCHEM_IUPAC_CAS_NAME na na bmse001157 BMET001157 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol PUBCHEM_IUPAC_NAME na na bmse001157 BMET001157 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001157 BMET001157 4-[(2S,3R)-4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001157 BMET001157 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001157 BMET001157 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O21 O N 0 no 4.269 4.25 1 bmse001157 BMET001157 O22 O N 0 no 8.5991 -4.25 2 bmse001157 BMET001157 O19 O N 0 no 2.5369 3.25 3 bmse001157 BMET001157 O20 O N 0 no 10.3312 -3.25 4 bmse001157 BMET001157 C11 C S 0 no 6.001 0.25 5 bmse001157 BMET001157 C12 C R 0 no 6.8671 -0.25 6 bmse001157 BMET001157 C7 C N 0 no 6.001 1.25 7 bmse001157 BMET001157 C8 C N 0 no 6.8671 -1.25 8 bmse001157 BMET001157 C1 C N 0 no 5.135 -0.25 9 bmse001157 BMET001157 C2 C N 0 no 7.7331 0.25 10 bmse001157 BMET001157 C13 C N 0 yes 5.135 1.75 11 bmse001157 BMET001157 C14 C N 0 yes 7.7331 -1.75 12 bmse001157 BMET001157 C9 C N 0 yes 5.135 2.75 13 bmse001157 BMET001157 C10 C N 0 yes 7.7331 -2.75 14 bmse001157 BMET001157 C3 C N 0 yes 4.269 1.25 15 bmse001157 BMET001157 C4 C N 0 yes 8.5991 -1.25 16 bmse001157 BMET001157 C17 C N 0 yes 4.269 3.25 17 bmse001157 BMET001157 C18 C N 0 yes 8.5991 -3.25 18 bmse001157 BMET001157 C5 C N 0 yes 3.403 1.75 19 bmse001157 BMET001157 C6 C N 0 yes 9.4651 -1.75 20 bmse001157 BMET001157 C15 C N 0 yes 3.403 2.75 21 bmse001157 BMET001157 C16 C N 0 yes 9.4651 -2.75 22 bmse001157 BMET001157 H43 H N 0 no 5.4641 0.56 23 bmse001157 BMET001157 H44 H N 0 no 7.404 -0.56 24 bmse001157 BMET001157 H41 H N 0 no 6.6116 1.1423 25 bmse001157 BMET001157 H42 H N 0 no 6.2131 1.8326 26 bmse001157 BMET001157 H39 H N 0 no 6.2565 -1.1423 27 bmse001157 BMET001157 H40 H N 0 no 6.655 -1.8326 28 bmse001157 BMET001157 H33 H N 0 no 4.825 0.2869 29 bmse001157 BMET001157 H34 H N 0 no 4.5981 -0.56 30 bmse001157 BMET001157 H35 H N 0 no 5.445 -0.7869 31 bmse001157 BMET001157 H36 H N 0 no 8.0431 -0.2869 32 bmse001157 BMET001157 H25 H N 0 no 8.27 0.56 33 bmse001157 BMET001157 H23 H N 0 no 7.4231 0.7869 34 bmse001157 BMET001157 H24 H N 0 no 5.672 3.06 35 bmse001157 BMET001157 H26 H N 0 no 7.1962 -3.06 36 bmse001157 BMET001157 H28 H N 0 no 4.269 0.63 37 bmse001157 BMET001157 H27 H N 0 no 8.5991 -0.63 38 bmse001157 BMET001157 H37 H N 0 no 2.866 1.44 39 bmse001157 BMET001157 H38 H N 0 no 10.0021 -1.44 40 bmse001157 BMET001157 H29 H N 0 no 4.8059 4.56 41 bmse001157 BMET001157 H30 H N 0 no 8.0622 -4.56 42 bmse001157 BMET001157 H31 H N 0 no 2.0 2.94 43 bmse001157 BMET001157 H32 H N 0 no 10.8681 -2.94 44 bmse001157 BMET001157 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O21 C17 no N 1 bmse001157 BMET001157 2 covalent SING O21 H29 no N 2 bmse001157 BMET001157 3 covalent SING O22 C18 no N 3 bmse001157 BMET001157 4 covalent SING O22 H30 no N 4 bmse001157 BMET001157 5 covalent SING O19 C15 no N 5 bmse001157 BMET001157 6 covalent SING O19 H31 no N 6 bmse001157 BMET001157 7 covalent SING O20 C16 no N 7 bmse001157 BMET001157 8 covalent SING O20 H32 no N 8 bmse001157 BMET001157 9 covalent SING C11 C12 no N 9 bmse001157 BMET001157 10 covalent SING C11 C7 no N 10 bmse001157 BMET001157 11 covalent SING C11 C1 no N 11 bmse001157 BMET001157 12 covalent SING C11 H43 no N 12 bmse001157 BMET001157 13 covalent SING C12 C8 no N 13 bmse001157 BMET001157 14 covalent SING C12 C2 no N 14 bmse001157 BMET001157 15 covalent SING C12 H44 no N 15 bmse001157 BMET001157 16 covalent SING C7 C13 no N 16 bmse001157 BMET001157 17 covalent SING C7 H41 no N 17 bmse001157 BMET001157 18 covalent SING C7 H42 no N 18 bmse001157 BMET001157 19 covalent SING C8 C14 no N 19 bmse001157 BMET001157 20 covalent SING C8 H39 no N 20 bmse001157 BMET001157 21 covalent SING C8 H40 no N 21 bmse001157 BMET001157 22 covalent SING C1 H33 no N 22 bmse001157 BMET001157 23 covalent SING C1 H34 no N 23 bmse001157 BMET001157 24 covalent SING C1 H35 no N 24 bmse001157 BMET001157 25 covalent SING C2 H36 no N 25 bmse001157 BMET001157 26 covalent SING C2 H25 no N 26 bmse001157 BMET001157 27 covalent SING C2 H23 no N 27 bmse001157 BMET001157 28 covalent AROM C13 C9 yes N 28 bmse001157 BMET001157 29 covalent AROM C13 C3 yes N 29 bmse001157 BMET001157 30 covalent AROM C14 C10 yes N 30 bmse001157 BMET001157 31 covalent AROM C14 C4 yes N 31 bmse001157 BMET001157 32 covalent AROM C9 C17 yes N 32 bmse001157 BMET001157 33 covalent SING C9 H24 no N 33 bmse001157 BMET001157 34 covalent AROM C10 C18 yes N 34 bmse001157 BMET001157 35 covalent SING C10 H26 no N 35 bmse001157 BMET001157 36 covalent AROM C3 C5 yes N 36 bmse001157 BMET001157 37 covalent SING C3 H28 no N 37 bmse001157 BMET001157 38 covalent AROM C4 C6 yes N 38 bmse001157 BMET001157 39 covalent SING C4 H27 no N 39 bmse001157 BMET001157 40 covalent AROM C17 C15 yes N 40 bmse001157 BMET001157 41 covalent AROM C18 C16 yes N 41 bmse001157 BMET001157 42 covalent AROM C5 C15 yes N 42 bmse001157 BMET001157 43 covalent SING C5 H37 no N 43 bmse001157 BMET001157 44 covalent AROM C6 C16 yes N 44 bmse001157 BMET001157 45 covalent SING C6 H38 no N 45 bmse001157 BMET001157 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_07384 . bmse001157 BMET001157 yes PubChem 71398 cid bmse001157 BMET001157 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001157 BMET001157 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001157 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Nordihydroguaiaretic acid' '74540 Aldrich' bmse001157 1 2 Acetone-d6 . . . . . solvent 100.0 % . . . bmse001157 1 3 TMS . . . . . reference 0.05 % . . . bmse001157 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001157 _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 pressure 1 . atm bmse001157 1 temperature 298 0.1 K bmse001157 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001157 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001157 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001157 1 'data analysis' bmse001157 1 'peak picking' bmse001157 1 processing bmse001157 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001157 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001157 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001157 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001157 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001157 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001157 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001157 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001157 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001157 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001157 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001157 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001157 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001157 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001157 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001157 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001157 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001157 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001157 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001157 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001157 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001157 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001157 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001157 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001157 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001157 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001157 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001157 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001157 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001157 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001157 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001157 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001157 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001157 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001157 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001157 _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_ref_set01 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 bmse001157 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001157 1 3 '1D 13C' 1 $sample_1 bmse001157 1 4 '1D DEPT90' 1 $sample_1 bmse001157 1 5 '1D DEPT135' 1 $sample_1 bmse001157 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001157 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001157 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001157 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001157 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001157 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 5 1 1 1 BMET001157 C11 C 13 40.0415 1 bmse001157 1 2 6 1 1 1 BMET001157 C12 C 13 40.0415 1 bmse001157 1 3 7 1 1 1 BMET001157 C7 C 13 39.1149 1 bmse001157 1 4 8 1 1 1 BMET001157 C8 C 13 39.1149 1 bmse001157 1 5 9 1 1 1 BMET001157 C1 C 13 16.5461 1 bmse001157 1 6 10 1 1 1 BMET001157 C2 C 13 16.5461 1 bmse001157 1 7 11 1 1 1 BMET001157 C13 C 13 134.3127 1 bmse001157 1 8 12 1 1 1 BMET001157 C14 C 13 134.3127 1 bmse001157 1 9 13 1 1 1 BMET001157 C9 C 13 121.334 1 bmse001157 1 10 14 1 1 1 BMET001157 C10 C 13 121.334 1 bmse001157 1 11 15 1 1 1 BMET001157 C3 C 13 115.8957 1 bmse001157 1 12 16 1 1 1 BMET001157 C4 C 13 115.8957 1 bmse001157 1 13 17 1 1 1 BMET001157 C17 C 13 143.7363 4 bmse001157 1 14 18 1 1 1 BMET001157 C18 C 13 145.6077 4 bmse001157 1 15 19 1 1 1 BMET001157 C5 C 13 116.9834 1 bmse001157 1 16 20 1 1 1 BMET001157 C6 C 13 116.9834 1 bmse001157 1 17 21 1 1 1 BMET001157 C15 C 13 143.7363 4 bmse001157 1 18 22 1 1 1 BMET001157 C16 C 13 143.7363 4 bmse001157 1 19 23 1 1 1 BMET001157 H43 H 1 1.7143 1 bmse001157 1 20 24 1 1 1 BMET001157 H44 H 1 1.7143 1 bmse001157 1 21 25 1 1 1 BMET001157 H41 H 1 2.1908 2 bmse001157 1 22 26 1 1 1 BMET001157 H42 H 1 2.6783 2 bmse001157 1 23 27 1 1 1 BMET001157 H39 H 1 2.1908 2 bmse001157 1 24 28 1 1 1 BMET001157 H40 H 1 2.1908 2 bmse001157 1 25 29 1 1 1 BMET001157 H33 H 1 0.8051 1 bmse001157 1 26 30 1 1 1 BMET001157 H34 H 1 0.8051 1 bmse001157 1 27 31 1 1 1 BMET001157 H35 H 1 0.8051 1 bmse001157 1 28 32 1 1 1 BMET001157 H36 H 1 0.8051 1 bmse001157 1 29 33 1 1 1 BMET001157 H25 H 1 0.8051 1 bmse001157 1 30 34 1 1 1 BMET001157 H23 H 1 0.8051 1 bmse001157 1 31 35 1 1 1 BMET001157 H24 H 1 6.5162 1 bmse001157 1 32 36 1 1 1 BMET001157 H26 H 1 6.5162 1 bmse001157 1 33 37 1 1 1 BMET001157 H28 H 1 6.7233 1 bmse001157 1 34 38 1 1 1 BMET001157 H27 H 1 6.7233 1 bmse001157 1 35 39 1 1 1 BMET001157 H37 H 1 6.6767 1 bmse001157 1 36 40 1 1 1 BMET001157 H38 H 1 6.6767 1 bmse001157 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 13 bmse001157 1 1 14 bmse001157 1 1 17 bmse001157 1 1 18 bmse001157 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001157 _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 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001157 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 1 2 bmse001157 1 3 bmse001157 1 4 bmse001157 1 5 bmse001157 1 6 bmse001157 1 7 bmse001157 1 8 bmse001157 1 9 bmse001157 1 10 bmse001157 1 11 bmse001157 1 12 bmse001157 1 13 bmse001157 1 14 bmse001157 1 15 bmse001157 1 16 bmse001157 1 17 bmse001157 1 18 bmse001157 1 19 bmse001157 1 20 bmse001157 1 21 bmse001157 1 22 bmse001157 1 23 bmse001157 1 24 bmse001157 1 25 bmse001157 1 26 bmse001157 1 27 bmse001157 1 28 bmse001157 1 29 bmse001157 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.76 'relative height' bmse001157 1 2 6.69 'relative height' bmse001157 1 3 6.48 'relative height' bmse001157 1 4 5.78 'relative height' bmse001157 1 5 3.67 'relative height' bmse001157 1 6 3.17 'relative height' bmse001157 1 7 3.10 'relative height' bmse001157 1 8 2.60 'relative height' bmse001157 1 9 2.08 'relative height' bmse001157 1 10 1.98 'relative height' bmse001157 1 11 2.26 'relative height' bmse001157 1 12 2.16 'relative height' bmse001157 1 13 2.08 'relative height' bmse001157 1 14 2.47 'relative height' bmse001157 1 15 1.98 'relative height' bmse001157 1 16 1.98 'relative height' bmse001157 1 17 1.26 'relative height' bmse001157 1 18 1.95 'relative height' bmse001157 1 19 2.39 'relative height' bmse001157 1 20 1.54 'relative height' bmse001157 1 21 0.98 'relative height' bmse001157 1 22 1.45 'relative height' bmse001157 1 23 1.42 'relative height' bmse001157 1 24 1.30 'relative height' bmse001157 1 25 1.37 'relative height' bmse001157 1 26 1.32 'relative height' bmse001157 1 27 0.83 'relative height' bmse001157 1 28 15.00 'relative height' bmse001157 1 29 14.11 'relative height' bmse001157 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.7357 bmse001157 1 2 1 6.7197 bmse001157 1 3 1 6.6809 bmse001157 1 4 1 6.6769 bmse001157 1 5 1 6.5271 bmse001157 1 6 1 6.5231 bmse001157 1 7 1 6.5111 bmse001157 1 8 1 6.5071 bmse001157 1 9 1 2.7014 bmse001157 1 10 1 2.6916 bmse001157 1 11 1 2.6748 bmse001157 1 12 1 2.6649 bmse001157 1 13 1 2.2198 bmse001157 1 14 1 2.2013 bmse001157 1 15 1 2.1931 bmse001157 1 16 1 2.1746 bmse001157 1 17 1 2.0647 bmse001157 1 18 1 2.0605 bmse001157 1 19 1 2.0561 bmse001157 1 20 1 2.0518 bmse001157 1 21 1 1.7401 bmse001157 1 22 1 1.7293 bmse001157 1 23 1 1.7268 bmse001157 1 24 1 1.7208 bmse001157 1 25 1 1.7154 bmse001157 1 26 1 1.7128 bmse001157 1 27 1 1.7017 bmse001157 1 28 1 0.8188 bmse001157 1 29 1 0.8054 bmse001157 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001157 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001157 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 3 2 bmse001157 3 3 bmse001157 3 4 bmse001157 3 5 bmse001157 3 6 bmse001157 3 7 bmse001157 3 8 bmse001157 3 9 bmse001157 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.55 'relative height' bmse001157 3 2 1.34 'relative height' bmse001157 3 3 1.98 'relative height' bmse001157 3 4 2.06 'relative height' bmse001157 3 5 1.67 'relative height' bmse001157 3 6 2.58 'relative height' bmse001157 3 7 2.08 'relative height' bmse001157 3 8 2.46 'relative height' bmse001157 3 9 3.10 'relative height' bmse001157 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 145.6077 bmse001157 3 2 1 143.7363 bmse001157 3 3 1 134.3127 bmse001157 3 4 1 121.1526 bmse001157 3 5 1 116.8193 bmse001157 3 6 1 115.7698 bmse001157 3 7 1 40.0782 bmse001157 3 8 1 39.1323 bmse001157 3 9 1 16.5064 bmse001157 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 3 1 12 134.3127 1 8 1 1 1 BMET001157 C14 bmse001157 3 4 1 14 121.1526 1 10 1 1 1 BMET001157 C10 bmse001157 3 5 1 20 116.8193 1 16 1 1 1 BMET001157 C6 bmse001157 3 6 1 16 115.7698 1 12 1 1 1 BMET001157 C4 bmse001157 3 7 1 6 40.0782 1 2 1 1 1 BMET001157 C12 bmse001157 3 8 1 8 39.1323 1 4 1 1 1 BMET001157 C8 bmse001157 3 9 1 10 16.5064 1 6 1 1 1 BMET001157 C2 bmse001157 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001157 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001157 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 4 2 bmse001157 4 3 bmse001157 4 4 bmse001157 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.62 'relative height' bmse001157 4 2 12.17 'relative height' bmse001157 4 3 6.97 'relative height' bmse001157 4 4 15.00 'relative height' bmse001157 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.1743 bmse001157 4 2 1 116.8456 bmse001157 4 3 1 115.7963 bmse001157 4 4 1 40.1001 bmse001157 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001157 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001157 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 5 2 bmse001157 5 3 bmse001157 5 4 bmse001157 5 5 bmse001157 5 6 bmse001157 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.92 'relative height' bmse001157 5 2 9.47 'relative height' bmse001157 5 3 7.10 'relative height' bmse001157 5 4 14.78 'relative height' bmse001157 5 5 -15.00 'relative height' bmse001157 5 6 9.15 'relative height' bmse001157 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.1748 bmse001157 5 2 1 116.8457 bmse001157 5 3 1 115.7924 bmse001157 5 4 1 40.1008 bmse001157 5 5 1 39.1541 bmse001157 5 6 1 16.5296 bmse001157 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001157 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001157 6 2 H 1 'Full H' 12.99 ppm bmse001157 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 6 2 bmse001157 6 3 bmse001157 6 4 bmse001157 6 5 bmse001157 6 6 bmse001157 6 7 bmse001157 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 260160.10 'absolute height' bmse001157 6 2 472785.09 'absolute height' bmse001157 6 3 339704.16 'absolute height' bmse001157 6 4 204349.04 'absolute height' bmse001157 6 5 234431.09 'absolute height' bmse001157 6 6 228967.56 'absolute height' bmse001157 6 7 845043.04 'absolute height' bmse001157 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.3340 bmse001157 6 1 2 6.5162 bmse001157 6 2 1 116.9834 bmse001157 6 2 2 6.6767 bmse001157 6 3 1 115.8957 bmse001157 6 3 2 6.7233 bmse001157 6 4 1 40.0415 bmse001157 6 4 2 1.7143 bmse001157 6 5 1 39.1149 bmse001157 6 5 2 2.1908 bmse001157 6 6 1 39.1149 bmse001157 6 6 2 2.6783 bmse001157 6 7 1 16.5461 bmse001157 6 7 2 0.8051 bmse001157 6 stop_ save_