data_bmse001188 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001188 _Entry.Title ; 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-24 _Entry.Accession_date 2016-06-24 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _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/BMSE001188 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. . . bmse001188 2 Lawrence Clos L. J. II bmse001188 3 Christopher Stancic C. . . bmse001188 4 Mark Anderson M. E. . bmse001188 5 John Markley J. L. . bmse001188 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 bmse001188 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001188 spectral_peak_list 5 bmse001188 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001188 '1H chemical shifts' 16 bmse001188 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-06-24 . original BMRB . bmse001188 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001188 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001188 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001188 _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. bmse001188 1 2 Tanya Barrett T. . bmse001188 1 3 Dennis Benson D. A. bmse001188 1 4 Stephen Bryant S. H. bmse001188 1 5 Kathi Canese K. . bmse001188 1 6 Vyacheslav Chetvenin V. . bmse001188 1 7 Deanna Church D. M. bmse001188 1 8 Michael DiCuccio M. . bmse001188 1 9 Ron Edgar R. . bmse001188 1 10 Scott Federhen S. . bmse001188 1 11 Lewis Geer L. Y. bmse001188 1 13 Yuri Kapustin Y. . bmse001188 1 14 Oleg Khovayko O. . bmse001188 1 15 David Landsman D. . bmse001188 1 16 David Lipman D. J. bmse001188 1 17 Thomas Madden T. L. bmse001188 1 18 Donna Maglott D. R. bmse001188 1 19 James Ostell J. . bmse001188 1 20 Vadim Miller V. . bmse001188 1 21 Kim Pruitt K. D. bmse001188 1 22 Gregory Schuler G. D. bmse001188 1 23 Edwin Sequeira E. . bmse001188 1 24 Steven Sherry S. T. bmse001188 1 25 Karl Sirotkin K. . bmse001188 1 26 Alexandre Souvorov A. . bmse001188 1 27 Grigory Starchenko G. . bmse001188 1 28 Roman Tatusov R. L. bmse001188 1 29 Tatiana Tatusova T. A. bmse001188 1 30 Lukas Wagner L. . bmse001188 1 31 Eugene Yaschenko E. . bmse001188 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001188 _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 bmse001188 2 2 M Jofre M. F. . bmse001188 2 3 James Ellinger J. J. . bmse001188 2 4 William Westler W. M. . bmse001188 2 5 John Markley J. L. . bmse001188 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001188 _Assembly.ID 1 _Assembly.Name 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol _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 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol 1 $entity_1 yes native no no bmse001188 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 BMET001188 O20 O bmse001188 1 2 1 1 1 1 BMET001188 O19 O bmse001188 1 3 1 1 1 1 BMET001188 C16 C bmse001188 1 4 1 1 1 1 BMET001188 C14 C bmse001188 1 5 1 1 1 1 BMET001188 C15 C bmse001188 1 6 1 1 1 1 BMET001188 C12 C bmse001188 1 7 1 1 1 1 BMET001188 C13 C bmse001188 1 8 1 1 1 1 BMET001188 C11 C bmse001188 1 9 1 1 1 1 BMET001188 C18 C bmse001188 1 10 1 1 1 1 BMET001188 C8 C bmse001188 1 11 1 1 1 1 BMET001188 C17 C bmse001188 1 12 1 1 1 1 BMET001188 C6 C bmse001188 1 13 1 1 1 1 BMET001188 C5 C bmse001188 1 14 1 1 1 1 BMET001188 C7 C bmse001188 1 15 1 1 1 1 BMET001188 C10 C bmse001188 1 16 1 1 1 1 BMET001188 C9 C bmse001188 1 17 1 1 1 1 BMET001188 C4 C bmse001188 1 18 1 1 1 1 BMET001188 C3 C bmse001188 1 19 1 1 1 1 BMET001188 C2 C bmse001188 1 20 1 1 1 1 BMET001188 C1 C bmse001188 1 21 1 1 1 1 BMET001188 H38 H bmse001188 1 22 1 1 1 1 BMET001188 H37 H bmse001188 1 23 1 1 1 1 BMET001188 H36 H bmse001188 1 24 1 1 1 1 BMET001188 H35 H bmse001188 1 25 1 1 1 1 BMET001188 H32 H bmse001188 1 26 1 1 1 1 BMET001188 H29 H bmse001188 1 27 1 1 1 1 BMET001188 H30 H bmse001188 1 28 1 1 1 1 BMET001188 H27 H bmse001188 1 29 1 1 1 1 BMET001188 H28 H bmse001188 1 30 1 1 1 1 BMET001188 H31 H bmse001188 1 31 1 1 1 1 BMET001188 H34 H bmse001188 1 32 1 1 1 1 BMET001188 H33 H bmse001188 1 33 1 1 1 1 BMET001188 H26 H bmse001188 1 34 1 1 1 1 BMET001188 H25 H bmse001188 1 35 1 1 1 1 BMET001188 H23 H bmse001188 1 36 1 1 1 1 BMET001188 H24 H bmse001188 1 37 1 1 1 1 BMET001188 H21 H bmse001188 1 38 1 1 1 1 BMET001188 H22 H bmse001188 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001188 _Entity.ID 1 _Entity.Name 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol _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 BMET001188 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 266.33432 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 BMET001188 $chem_comp_1 bmse001188 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001188 O20 bmse001188 1 2 1 BMET001188 O19 bmse001188 1 3 1 BMET001188 C16 bmse001188 1 4 1 BMET001188 C14 bmse001188 1 5 1 BMET001188 C15 bmse001188 1 6 1 BMET001188 C12 bmse001188 1 7 1 BMET001188 C13 bmse001188 1 8 1 BMET001188 C11 bmse001188 1 9 1 BMET001188 C18 bmse001188 1 10 1 BMET001188 C8 bmse001188 1 11 1 BMET001188 C17 bmse001188 1 12 1 BMET001188 C6 bmse001188 1 13 1 BMET001188 C5 bmse001188 1 14 1 BMET001188 C7 bmse001188 1 15 1 BMET001188 C10 bmse001188 1 16 1 BMET001188 C9 bmse001188 1 17 1 BMET001188 C4 bmse001188 1 18 1 BMET001188 C3 bmse001188 1 19 1 BMET001188 C2 bmse001188 1 20 1 BMET001188 C1 bmse001188 1 21 1 BMET001188 H38 bmse001188 1 22 1 BMET001188 H37 bmse001188 1 23 1 BMET001188 H36 bmse001188 1 24 1 BMET001188 H35 bmse001188 1 25 1 BMET001188 H32 bmse001188 1 26 1 BMET001188 H29 bmse001188 1 27 1 BMET001188 H30 bmse001188 1 28 1 BMET001188 H27 bmse001188 1 29 1 BMET001188 H28 bmse001188 1 30 1 BMET001188 H31 bmse001188 1 31 1 BMET001188 H34 bmse001188 1 32 1 BMET001188 H33 bmse001188 1 33 1 BMET001188 H26 bmse001188 1 34 1 BMET001188 H25 bmse001188 1 35 1 BMET001188 H23 bmse001188 1 36 1 BMET001188 H24 bmse001188 1 37 1 BMET001188 H21 bmse001188 1 38 1 BMET001188 H22 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 _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' bmse001188 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 bmse001188 _Chem_comp.ID BMET001188 _Chem_comp.Provenance BMRB _Chem_comp.Name 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001188 _Chem_comp.Initial_date 2016-06-24 _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 20 _Chem_comp.InChI_code InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H18O2 _Chem_comp.Formula_weight 266.33432 _Chem_comp.Formula_mono_iso_wt_nat 266.130679816 _Chem_comp.Formula_mono_iso_wt_13C 284.191066900001 _Chem_comp.Formula_mono_iso_wt_15N 266.130679816 _Chem_comp.Formula_mono_iso_wt_13C_15N 284.191066900001 _Chem_comp.Image_file_name bmse001188.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001188.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 'Honokiol, Tocris(tm)' name bmse001188 BMET001188 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 C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001188 BMET001188 C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001188 BMET001188 C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 SMILES_CANONICAL RDKit 2016.03.1 bmse001188 BMET001188 C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 SMILES_ISOMERIC RDKit 2016.03.1 bmse001188 BMET001188 C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O SMILES OpenBabel 2.3.2 bmse001188 BMET001188 C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001188 BMET001188 FVYXIJYOAGAUQK-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001188 BMET001188 FVYXIJYOAGAUQK-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001188 BMET001188 FVYXIJYOAGAUQK-UHFFFAOYSA-N INCHI_KEY RDKit 2016.03.1 bmse001188 BMET001188 InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHI OpenBabel 2.3.2 bmse001188 BMET001188 InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHI PUBCHEM_IUPAC na bmse001188 BMET001188 InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHI RDKit 2016.03.1 bmse001188 BMET001188 Oc1c(-c2cc(CC=C)c(O)cc2)cc(CC=C)cc1 SMILES RDKit 2016.03.1 bmse001188 BMET001188 InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHI ALATIS 1.0 bmse001188 BMET001188 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 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol PUBCHEM_IUPAC_CAS_NAME na na bmse001188 BMET001188 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol PUBCHEM_IUPAC_NAME na na bmse001188 BMET001188 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001188 BMET001188 2-(4-oxidanyl-3-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001188 BMET001188 4-allyl-2-(3-allyl-4-hydroxy-phenyl)phenol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001188 BMET001188 4-allyl-2-(3-allyl-4-hydroxy-phenyl)phenol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001188 BMET001188 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 O20 O N 0 no 7.1962 0.405 1 bmse001188 BMET001188 O19 O N 0 no 5.4641 -3.595 2 bmse001188 BMET001188 C16 C N 0 yes 5.4641 0.405 3 bmse001188 BMET001188 C14 C N 0 yes 5.4641 -0.595 4 bmse001188 BMET001188 C15 C N 0 yes 4.5981 -2.095 5 bmse001188 BMET001188 C12 C N 0 yes 4.5981 -1.095 6 bmse001188 BMET001188 C13 C N 0 yes 4.5981 1.905 7 bmse001188 BMET001188 C11 C N 0 yes 4.5981 0.905 8 bmse001188 BMET001188 C18 C N 0 yes 6.3301 0.905 9 bmse001188 BMET001188 C8 C N 0 yes 6.3301 -1.095 10 bmse001188 BMET001188 C17 C N 0 yes 5.4641 -2.595 11 bmse001188 BMET001188 C6 C N 0 no 3.732 -2.595 12 bmse001188 BMET001188 C5 C N 0 no 3.732 2.405 13 bmse001188 BMET001188 C7 C N 0 yes 5.4641 2.405 14 bmse001188 BMET001188 C10 C N 0 yes 6.3301 -2.095 15 bmse001188 BMET001188 C9 C N 0 yes 6.3301 1.905 16 bmse001188 BMET001188 C4 C N 0 no 2.866 -2.095 17 bmse001188 BMET001188 C3 C N 0 no 3.732 3.405 18 bmse001188 BMET001188 C2 C N 0 no 2.0 -2.595 19 bmse001188 BMET001188 C1 C N 0 no 2.866 3.905 20 bmse001188 BMET001188 H38 H N 0 no 4.0611 -0.785 21 bmse001188 BMET001188 H37 H N 0 no 4.0611 0.595 22 bmse001188 BMET001188 H36 H N 0 no 6.8671 -0.785 23 bmse001188 BMET001188 H35 H N 0 no 3.3335 -3.07 24 bmse001188 BMET001188 H32 H N 0 no 4.1306 -3.07 25 bmse001188 BMET001188 H29 H N 0 no 3.1215 2.5127 26 bmse001188 BMET001188 H30 H N 0 no 3.52 1.8224 27 bmse001188 BMET001188 H27 H N 0 no 5.4641 3.025 28 bmse001188 BMET001188 H28 H N 0 no 6.8671 -2.405 29 bmse001188 BMET001188 H31 H N 0 no 6.8671 2.215 30 bmse001188 BMET001188 H34 H N 0 no 2.866 -1.475 31 bmse001188 BMET001188 H33 H N 0 no 4.269 3.715 32 bmse001188 BMET001188 H26 H N 0 no 7.7331 0.715 33 bmse001188 BMET001188 H25 H N 0 no 6.001 -3.905 34 bmse001188 BMET001188 H23 H N 0 no 1.4631 -2.285 35 bmse001188 BMET001188 H24 H N 0 no 2.0 -3.215 36 bmse001188 BMET001188 H21 H N 0 no 2.866 4.525 37 bmse001188 BMET001188 H22 H N 0 no 2.3291 3.595 38 bmse001188 BMET001188 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 O20 C18 no N 1 bmse001188 BMET001188 2 covalent SING O20 H26 no N 2 bmse001188 BMET001188 3 covalent SING O19 C17 no N 3 bmse001188 BMET001188 4 covalent SING O19 H25 no N 4 bmse001188 BMET001188 5 covalent SING C16 C14 no N 5 bmse001188 BMET001188 6 covalent AROM C16 C11 yes N 6 bmse001188 BMET001188 7 covalent AROM C16 C18 yes N 7 bmse001188 BMET001188 8 covalent AROM C14 C12 yes N 8 bmse001188 BMET001188 9 covalent AROM C14 C8 yes N 9 bmse001188 BMET001188 10 covalent AROM C15 C12 yes N 10 bmse001188 BMET001188 11 covalent AROM C15 C17 yes N 11 bmse001188 BMET001188 12 covalent SING C15 C6 no N 12 bmse001188 BMET001188 13 covalent SING C12 H38 no N 13 bmse001188 BMET001188 14 covalent AROM C13 C11 yes N 14 bmse001188 BMET001188 15 covalent SING C13 C5 no N 15 bmse001188 BMET001188 16 covalent AROM C13 C7 yes N 16 bmse001188 BMET001188 17 covalent SING C11 H37 no N 17 bmse001188 BMET001188 18 covalent AROM C18 C9 yes N 18 bmse001188 BMET001188 19 covalent AROM C8 C10 yes N 19 bmse001188 BMET001188 20 covalent SING C8 H36 no N 20 bmse001188 BMET001188 21 covalent AROM C17 C10 yes N 21 bmse001188 BMET001188 22 covalent SING C6 C4 no N 22 bmse001188 BMET001188 23 covalent SING C6 H35 no N 23 bmse001188 BMET001188 24 covalent SING C6 H32 no N 24 bmse001188 BMET001188 25 covalent SING C5 C3 no N 25 bmse001188 BMET001188 26 covalent SING C5 H29 no N 26 bmse001188 BMET001188 27 covalent SING C5 H30 no N 27 bmse001188 BMET001188 28 covalent AROM C7 C9 yes N 28 bmse001188 BMET001188 29 covalent SING C7 H27 no N 29 bmse001188 BMET001188 30 covalent SING C10 H28 no N 30 bmse001188 BMET001188 31 covalent SING C9 H31 no N 31 bmse001188 BMET001188 32 covalent DOUB C4 C2 no N 32 bmse001188 BMET001188 33 covalent SING C4 H34 no N 33 bmse001188 BMET001188 34 covalent DOUB C3 C1 no N 34 bmse001188 BMET001188 35 covalent SING C3 H33 no N 35 bmse001188 BMET001188 36 covalent SING C2 H23 no N 36 bmse001188 BMET001188 37 covalent SING C2 H24 no N 37 bmse001188 BMET001188 38 covalent SING C1 H21 no N 38 bmse001188 BMET001188 39 covalent SING C1 H22 no N 39 bmse001188 BMET001188 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_07295 . bmse001188 BMET001188 yes PubChem 72303 cid bmse001188 BMET001188 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 bmse001188 BMET001188 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001188 _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 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Fisher Scientific' 'Honokiol, Tocris(tm)' 'R&D SYSTEMS 459010' bmse001188 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001188 1 3 TMS . . . . . reference 0.05 % . . . bmse001188 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 bmse001188 _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 bmse001188 1 temperature 298 0.1 K bmse001188 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001188 _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 bmse001188 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001188 1 'data analysis' bmse001188 1 'peak picking' bmse001188 1 processing bmse001188 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001188 _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/ bmse001188 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001188 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001188 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 bmse001188 _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 bmse001188 _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 bmse001188 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001188 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' bmse001188 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001188 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001188 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001188 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001188 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001188 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001188 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001188 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001188 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001188 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001188 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001188 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001188 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001188 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001188 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001188 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001188 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001188 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001188 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001188 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001188 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001188 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001188 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001188 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 bmse001188 _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 bmse001188 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001188 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 bmse001188 _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 bmse001188 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001188 1 3 '1D 13C' 1 $sample_1 bmse001188 1 4 '1D DEPT90' 1 $sample_1 bmse001188 1 5 '1D DEPT135' 1 $sample_1 bmse001188 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001188 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001188 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001188 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001188 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 bmse001188 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 3 1 1 1 BMET001188 C16 C 13 129.2012 1 bmse001188 1 2 4 1 1 1 BMET001188 C14 C 13 127.6403 1 bmse001188 1 3 5 1 1 1 BMET001188 C15 C 13 130.0056 1 bmse001188 1 4 6 1 1 1 BMET001188 C12 C 13 130.2501 1 bmse001188 1 5 7 1 1 1 BMET001188 C13 C 13 125.0901 1 bmse001188 1 6 8 1 1 1 BMET001188 C11 C 13 129.8583 1 bmse001188 1 7 9 1 1 1 BMET001188 C18 C 13 152.1776 1 bmse001188 1 8 10 1 1 1 BMET001188 C8 C 13 127.2736 1 bmse001188 1 9 11 1 1 1 BMET001188 C17 C 13 153.5811 1 bmse001188 1 10 12 1 1 1 BMET001188 C6 C 13 33.7773 1 bmse001188 1 11 13 1 1 1 BMET001188 C5 C 13 38.6491 1 bmse001188 1 12 14 1 1 1 BMET001188 C7 C 13 127.6403 1 bmse001188 1 13 15 1 1 1 BMET001188 C10 C 13 115.7171 1 bmse001188 1 14 16 1 1 1 BMET001188 C9 C 13 114.2458 1 bmse001188 1 15 17 1 1 1 BMET001188 C4 C 13 138.2384 1 bmse001188 1 16 18 1 1 1 BMET001188 C3 C 13 137.115 1 bmse001188 1 17 19 1 1 1 BMET001188 C2 C 13 115.1385 4 bmse001188 1 18 20 1 1 1 BMET001188 C1 C 13 115.2083 4 bmse001188 1 19 21 1 1 1 BMET001188 H38 H 1 7.2004 1 bmse001188 1 20 22 1 1 1 BMET001188 H37 H 1 6.9657 1 bmse001188 1 21 23 1 1 1 BMET001188 H36 H 1 6.8848 1 bmse001188 1 22 24 1 1 1 BMET001188 H35 H 1 3.3116 1 bmse001188 1 23 25 1 1 1 BMET001188 H32 H 1 3.3116 1 bmse001188 1 24 26 1 1 1 BMET001188 H29 H 1 3.2722 1 bmse001188 1 25 27 1 1 1 BMET001188 H30 H 1 3.2722 1 bmse001188 1 26 28 1 1 1 BMET001188 H27 H 1 7.1863 1 bmse001188 1 27 29 1 1 1 BMET001188 H28 H 1 6.7968 1 bmse001188 1 28 30 1 1 1 BMET001188 H31 H 1 6.807 1 bmse001188 1 29 31 1 1 1 BMET001188 H34 H 1 5.9283 1 bmse001188 1 30 32 1 1 1 BMET001188 H33 H 1 5.975 1 bmse001188 1 31 35 1 1 1 BMET001188 H23 H 1 5.0089 4 bmse001188 1 32 36 1 1 1 BMET001188 H24 H 1 5.0797 4 bmse001188 1 33 37 1 1 1 BMET001188 H21 H 1 5.0089 4 bmse001188 1 34 38 1 1 1 BMET001188 H22 H 1 5.0089 4 bmse001188 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 17 bmse001188 1 1 18 bmse001188 1 2 31 bmse001188 1 2 32 bmse001188 1 2 33 bmse001188 1 2 34 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 1 2 bmse001188 1 3 bmse001188 1 4 bmse001188 1 5 bmse001188 1 6 bmse001188 1 7 bmse001188 1 8 bmse001188 1 9 bmse001188 1 10 bmse001188 1 11 bmse001188 1 12 bmse001188 1 13 bmse001188 1 14 bmse001188 1 15 bmse001188 1 16 bmse001188 1 17 bmse001188 1 18 bmse001188 1 19 bmse001188 1 20 bmse001188 1 21 bmse001188 1 22 bmse001188 1 23 bmse001188 1 24 bmse001188 1 25 bmse001188 1 26 bmse001188 1 27 bmse001188 1 28 bmse001188 1 29 bmse001188 1 30 bmse001188 1 31 bmse001188 1 32 bmse001188 1 33 bmse001188 1 34 bmse001188 1 35 bmse001188 1 36 bmse001188 1 37 bmse001188 1 38 bmse001188 1 39 bmse001188 1 40 bmse001188 1 41 bmse001188 1 42 bmse001188 1 43 bmse001188 1 44 bmse001188 1 45 bmse001188 1 46 bmse001188 1 47 bmse001188 1 48 bmse001188 1 49 bmse001188 1 50 bmse001188 1 51 bmse001188 1 52 bmse001188 1 53 bmse001188 1 54 bmse001188 1 55 bmse001188 1 56 bmse001188 1 57 bmse001188 1 58 bmse001188 1 59 bmse001188 1 60 bmse001188 1 61 bmse001188 1 62 bmse001188 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 7.86 'relative height' bmse001188 1 2 7.82 'relative height' bmse001188 1 3 6.42 'relative height' bmse001188 1 4 1.41 'relative height' bmse001188 1 5 3.17 'relative height' bmse001188 1 6 2.26 'relative height' bmse001188 1 7 4.04 'relative height' bmse001188 1 8 4.45 'relative height' bmse001188 1 9 1.98 'relative height' bmse001188 1 10 1.80 'relative height' bmse001188 1 11 2.84 'relative height' bmse001188 1 12 2.69 'relative height' bmse001188 1 13 10.08 'relative height' bmse001188 1 14 7.80 'relative height' bmse001188 1 15 0.53 'relative height' bmse001188 1 16 1.18 'relative height' bmse001188 1 17 0.64 'relative height' bmse001188 1 18 0.64 'relative height' bmse001188 1 19 1.98 'relative height' bmse001188 1 20 2.66 'relative height' bmse001188 1 21 1.26 'relative height' bmse001188 1 22 1.22 'relative height' bmse001188 1 23 2.85 'relative height' bmse001188 1 24 2.10 'relative height' bmse001188 1 25 0.69 'relative height' bmse001188 1 26 0.67 'relative height' bmse001188 1 27 1.29 'relative height' bmse001188 1 28 0.60 'relative height' bmse001188 1 29 0.85 'relative height' bmse001188 1 30 1.92 'relative height' bmse001188 1 31 1.63 'relative height' bmse001188 1 32 2.54 'relative height' bmse001188 1 33 2.52 'relative height' bmse001188 1 34 2.11 'relative height' bmse001188 1 35 0.99 'relative height' bmse001188 1 36 0.84 'relative height' bmse001188 1 37 1.85 'relative height' bmse001188 1 38 1.56 'relative height' bmse001188 1 39 2.43 'relative height' bmse001188 1 40 2.37 'relative height' bmse001188 1 41 2.21 'relative height' bmse001188 1 42 1.95 'relative height' bmse001188 1 43 0.99 'relative height' bmse001188 1 44 1.10 'relative height' bmse001188 1 45 2.10 'relative height' bmse001188 1 46 2.43 'relative height' bmse001188 1 47 3.21 'relative height' bmse001188 1 48 2.35 'relative height' bmse001188 1 49 1.91 'relative height' bmse001188 1 50 1.05 'relative height' bmse001188 1 51 1.09 'relative height' bmse001188 1 52 2.00 'relative height' bmse001188 1 53 2.30 'relative height' bmse001188 1 54 3.03 'relative height' bmse001188 1 55 2.18 'relative height' bmse001188 1 56 1.73 'relative height' bmse001188 1 57 0.88 'relative height' bmse001188 1 58 15.00 'relative height' bmse001188 1 59 4.86 'relative height' bmse001188 1 60 4.84 'relative height' bmse001188 1 61 4.83 'relative height' bmse001188 1 62 4.73 'relative height' bmse001188 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 9.3427 bmse001188 1 2 1 9.1510 bmse001188 1 3 1 7.1947 bmse001188 1 4 1 7.1890 bmse001188 1 5 1 7.1773 bmse001188 1 6 1 7.1728 bmse001188 1 7 1 6.9651 bmse001188 1 8 1 6.9607 bmse001188 1 9 1 6.8935 bmse001188 1 10 1 6.8891 bmse001188 1 11 1 6.8772 bmse001188 1 12 1 6.8728 bmse001188 1 13 1 6.8104 bmse001188 1 14 1 6.7942 bmse001188 1 15 1 6.0074 bmse001188 1 16 1 5.9940 bmse001188 1 17 1 5.9873 bmse001188 1 18 1 5.9806 bmse001188 1 19 1 5.9737 bmse001188 1 20 1 5.9598 bmse001188 1 21 1 5.9531 bmse001188 1 22 1 5.9463 bmse001188 1 23 1 5.9396 bmse001188 1 24 1 5.9257 bmse001188 1 25 1 5.9191 bmse001188 1 26 1 5.9120 bmse001188 1 27 1 5.9055 bmse001188 1 28 1 5.8920 bmse001188 1 29 1 5.0837 bmse001188 1 30 1 5.0806 bmse001188 1 31 1 5.0793 bmse001188 1 32 1 5.0763 bmse001188 1 33 1 5.0742 bmse001188 1 34 1 5.0700 bmse001188 1 35 1 5.0670 bmse001188 1 36 1 5.0496 bmse001188 1 37 1 5.0464 bmse001188 1 38 1 5.0449 bmse001188 1 39 1 5.0421 bmse001188 1 40 1 5.0402 bmse001188 1 41 1 5.0393 bmse001188 1 42 1 5.0360 bmse001188 1 43 1 5.0329 bmse001188 1 44 1 5.0160 bmse001188 1 45 1 5.0136 bmse001188 1 46 1 5.0114 bmse001188 1 47 1 5.0091 bmse001188 1 48 1 5.0069 bmse001188 1 49 1 5.0045 bmse001188 1 50 1 5.0021 bmse001188 1 51 1 4.9960 bmse001188 1 52 1 4.9936 bmse001188 1 53 1 4.9913 bmse001188 1 54 1 4.9891 bmse001188 1 55 1 4.9868 bmse001188 1 56 1 4.9844 bmse001188 1 57 1 4.9820 bmse001188 1 58 1 3.3522 bmse001188 1 59 1 3.3163 bmse001188 1 60 1 3.3029 bmse001188 1 61 1 3.2765 bmse001188 1 62 1 3.2630 bmse001188 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 bmse001188 _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' 248.61 ppm bmse001188 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 bmse001188 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 3 2 bmse001188 3 3 bmse001188 3 4 bmse001188 3 5 bmse001188 3 6 bmse001188 3 7 bmse001188 3 8 bmse001188 3 9 bmse001188 3 10 bmse001188 3 11 bmse001188 3 12 bmse001188 3 13 bmse001188 3 14 bmse001188 3 15 bmse001188 3 16 bmse001188 3 17 bmse001188 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 0.70 'relative height' bmse001188 3 2 0.68 'relative height' bmse001188 3 3 1.15 'relative height' bmse001188 3 4 1.06 'relative height' bmse001188 3 5 0.64 'relative height' bmse001188 3 6 0.82 'relative height' bmse001188 3 7 0.54 'relative height' bmse001188 3 8 0.66 'relative height' bmse001188 3 9 0.98 'relative height' bmse001188 3 10 0.52 'relative height' bmse001188 3 11 0.46 'relative height' bmse001188 3 12 0.68 'relative height' bmse001188 3 13 0.95 'relative height' bmse001188 3 14 1.37 'relative height' bmse001188 3 15 0.79 'relative height' bmse001188 3 16 0.95 'relative height' bmse001188 3 17 1.04 'relative height' bmse001188 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 1 153.5811 bmse001188 3 2 1 152.1776 bmse001188 3 3 1 138.2384 bmse001188 3 4 1 137.1150 bmse001188 3 5 1 130.2501 bmse001188 3 6 1 130.0056 bmse001188 3 7 1 129.8583 bmse001188 3 8 1 129.2012 bmse001188 3 9 1 127.6403 bmse001188 3 10 1 127.2736 bmse001188 3 11 1 125.0901 bmse001188 3 12 1 115.7171 bmse001188 3 13 1 115.1426 bmse001188 3 14 1 115.0954 bmse001188 3 15 1 114.2458 bmse001188 3 16 1 38.6491 bmse001188 3 17 1 33.7773 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 4 2 bmse001188 4 3 bmse001188 4 4 bmse001188 4 5 bmse001188 4 6 bmse001188 4 7 bmse001188 4 8 bmse001188 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 9.78 'relative height' bmse001188 4 2 14.77 'relative height' bmse001188 4 3 13.66 'relative height' bmse001188 4 4 13.96 'relative height' bmse001188 4 5 15.00 'relative height' bmse001188 4 6 11.17 'relative height' bmse001188 4 7 14.20 'relative height' bmse001188 4 8 12.42 'relative height' bmse001188 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 1 138.2375 bmse001188 4 2 1 137.1134 bmse001188 4 3 1 130.2492 bmse001188 4 4 1 129.8576 bmse001188 4 5 1 127.6469 bmse001188 4 6 1 127.2715 bmse001188 4 7 1 115.7151 bmse001188 4 8 1 114.2433 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 5 2 bmse001188 5 3 bmse001188 5 4 bmse001188 5 5 bmse001188 5 6 bmse001188 5 7 bmse001188 5 8 bmse001188 5 9 bmse001188 5 10 bmse001188 5 11 bmse001188 5 12 bmse001188 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 7.15 'relative height' bmse001188 5 2 8.51 'relative height' bmse001188 5 3 9.01 'relative height' bmse001188 5 4 8.36 'relative height' bmse001188 5 5 9.65 'relative height' bmse001188 5 6 7.08 'relative height' bmse001188 5 7 8.91 'relative height' bmse001188 5 8 -12.56 'relative height' bmse001188 5 9 -15.00 'relative height' bmse001188 5 10 7.89 'relative height' bmse001188 5 11 -12.08 'relative height' bmse001188 5 12 -10.28 'relative height' bmse001188 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 1 138.2553 bmse001188 5 2 1 137.1336 bmse001188 5 3 1 130.2692 bmse001188 5 4 1 129.8777 bmse001188 5 5 1 127.6673 bmse001188 5 6 1 127.2917 bmse001188 5 7 1 115.7359 bmse001188 5 8 1 115.1646 bmse001188 5 9 1 115.1146 bmse001188 5 10 1 114.2641 bmse001188 5 11 1 38.6726 bmse001188 5 12 1 33.7986 bmse001188 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 bmse001188 _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 bmse001188 6 2 H 1 'Full H' 12.99 ppm bmse001188 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 bmse001188 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 6 2 bmse001188 6 3 bmse001188 6 4 bmse001188 6 5 bmse001188 6 6 bmse001188 6 7 bmse001188 6 8 bmse001188 6 9 bmse001188 6 10 bmse001188 6 11 bmse001188 6 12 bmse001188 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 265617.26 'absolute height' bmse001188 6 2 307740.05 'absolute height' bmse001188 6 3 28079.60 'absolute height' bmse001188 6 4 28582.01 'absolute height' bmse001188 6 5 194232.81 'absolute height' bmse001188 6 6 182022.80 'absolute height' bmse001188 6 7 165712.07 'absolute height' bmse001188 6 8 132055.99 'absolute height' bmse001188 6 9 107568.92 'absolute height' bmse001188 6 10 116607.76 'absolute height' bmse001188 6 11 177011.48 'absolute height' bmse001188 6 12 124559.94 'absolute height' bmse001188 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 38.5990 bmse001188 6 1 2 3.2722 bmse001188 6 2 1 33.7630 bmse001188 6 2 2 3.3116 bmse001188 6 3 1 137.1519 bmse001188 6 3 2 5.9750 bmse001188 6 4 1 138.4532 bmse001188 6 4 2 5.9283 bmse001188 6 5 1 130.2182 bmse001188 6 5 2 7.2004 bmse001188 6 6 1 129.8240 bmse001188 6 6 2 6.9657 bmse001188 6 7 1 127.7213 bmse001188 6 7 2 7.1863 bmse001188 6 8 1 127.2613 bmse001188 6 8 2 6.8848 bmse001188 6 9 1 114.2017 bmse001188 6 9 2 6.7968 bmse001188 6 10 1 115.7850 bmse001188 6 10 2 6.7968 bmse001188 6 11 1 115.2083 bmse001188 6 11 2 5.0089 bmse001188 6 12 1 115.1385 bmse001188 6 12 2 5.0797 bmse001188 6 stop_ save_