data_bmse000316 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000316 _Entry.Title Epinephrine _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000316 _Entry.BMRB_internal_directory_name Epinephrine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000316 2 Ian Lewis ? bmse000316 3 Francisca Jofre ? bmse000316 4 Alexander Jacquet ? bmse000316 5 Mark Anderson E. bmse000316 6 John Markley L. bmse000316 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000316 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000316 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000316 '1H chemical shifts' 9 bmse000316 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 . . 2007-12-13 2007-12-13 original BMRB 'Original spectra from MMC' bmse000316 2 . . 2008-01-22 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000316 3 . . 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000316 4 . . 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000316 5 . . 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000316 6 . . 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000316 7 . . 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000316 8 . . 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000316 9 . . 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000316 10 . . 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000316 11 . . 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000316 12 . . 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000316 13 . . 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000316 14 . . 2010-11-30 2007-12-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000316 15 . . 2011-01-31 2007-12-13 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000316 16 . . 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000316 17 . . 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000316 18 . . 2011-04-11 2007-12-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000316 19 . . 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000316 20 . . 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000316 21 . . 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000316 22 . . 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165118 to database loop' bmse000316 23 . . 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000316 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000316 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000316 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000316 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000316 1 2 T. Barrett T. ? bmse000316 1 3 D. Benson D. A. bmse000316 1 4 S. Bryant S. H. bmse000316 1 5 K. Canese K. ? bmse000316 1 6 V. Chetvenin V. ? bmse000316 1 7 D. Church D. M. bmse000316 1 8 M. DiCuccio M. ? bmse000316 1 9 R. Edgar R. ? bmse000316 1 10 S. Federhen S. ? bmse000316 1 11 L. Geer L. Y. bmse000316 1 12 W. Helmberg W. ? bmse000316 1 13 Y. Kapustin Y. ? bmse000316 1 14 D. Kenton D. L. bmse000316 1 15 O. Khovayko O. ? bmse000316 1 16 D. Lipman D. J. bmse000316 1 17 T. Madden T. L. bmse000316 1 18 D. Maglott D. R. bmse000316 1 19 J. Ostell J. ? bmse000316 1 20 K. Pruitt K. D. bmse000316 1 21 G. Schuler G. D. bmse000316 1 22 L. Schriml L. M. bmse000316 1 23 E. Sequeira E. ? bmse000316 1 24 S. Sherry S. T. bmse000316 1 25 K. Sirotkin K. ? bmse000316 1 26 A. Souvorov A. ? bmse000316 1 27 G. Starchenko G. ? bmse000316 1 28 T. Suzek T. O. bmse000316 1 29 R. Tatusov R. ? bmse000316 1 30 T. Tatusova T. A. bmse000316 1 31 L. Bagner L. ? bmse000316 1 32 E. Yaschenko E. ? bmse000316 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000316 _Assembly.ID 1 _Assembly.Name Epinephrine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Epinephrine 1 $Epinephrine yes native no no bmse000316 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Epinephrine _Entity.Sf_category entity _Entity.Sf_framecode Epinephrine _Entity.Entry_ID bmse000316 _Entity.ID 1 _Entity.Name Epinephrine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000316 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 bmse000316 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Epinephrine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000316 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 bmse000316 _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 $Epinephrine 'chemical synthesis' bmse000316 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 bmse000316 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Epinephrine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000316 _Chem_comp.InChI_code InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N O3' _Chem_comp.Formula_weight 183.20442 _Chem_comp.Formula_mono_iso_wt_nat 183.0895432888 _Chem_comp.Formula_mono_iso_wt_13C 192.119736829 _Chem_comp.Formula_mono_iso_wt_15N 184.086578182 _Chem_comp.Formula_mono_iso_wt_13C_15N 193.1167717222 _Chem_comp.Image_file_name bmse000316.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000316.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 Vasoconstrictine synonym bmse000316 1 EPINEPHRINE synonym bmse000316 1 Supracapsulin synonym bmse000316 1 Hemostasin synonym bmse000316 1 Renostypricin synonym bmse000316 1 Epitrate synonym bmse000316 1 '1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-' synonym bmse000316 1 (-)-(R)-Epinephrine synonym bmse000316 1 'L-Adrenaline Base' synonym bmse000316 1 D-Adrenaline synonym bmse000316 1 Noradrenalin synonym bmse000316 1 Hektalin synonym bmse000316 1 Epirenan synonym bmse000316 1 1-Adrenalin synonym bmse000316 1 Levophed synonym bmse000316 1 Exadrin synonym bmse000316 1 R-(-)-Epinephrine synonym bmse000316 1 Sus-Phrine synonym bmse000316 1 Biorenine synonym bmse000316 1 Haemostatin synonym bmse000316 1 'Epinephrine [USAN:INN:JAN]' synonym bmse000316 1 Micronefrin synonym bmse000316 1 Adrenor synonym bmse000316 1 Levorenin synonym bmse000316 1 Epirenin synonym bmse000316 1 Duranest synonym bmse000316 1 Hemisine synonym bmse000316 1 Glauposine synonym bmse000316 1 (R)-adrenaline synonym bmse000316 1 ADROP synonym bmse000316 1 Levoepinephrine synonym bmse000316 1 Stryptirenal synonym bmse000316 1 L-Epinephrine synonym bmse000316 1 Astmahalin synonym bmse000316 1 Twinject synonym bmse000316 1 IOP synonym bmse000316 1 Renostyptin synonym bmse000316 1 'Asthma Meter Mist' synonym bmse000316 1 L-Noradrenaline synonym bmse000316 1 Glycirenan synonym bmse000316 1 '1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (theta)-' synonym bmse000316 1 Supradin synonym bmse000316 1 Adrenalin synonym bmse000316 1 Norepirenamine synonym bmse000316 1 4-(1-hydroxy-2-methylamino-ethyl)benzene-1,2-diol synonym bmse000316 1 R-Adrenaline synonym bmse000316 1 Nephridine synonym bmse000316 1 Levorenine synonym bmse000316 1 Mucidrina synonym bmse000316 1 Adrenal synonym bmse000316 1 Adrenan synonym bmse000316 1 'Adrenalina [DCIT]' synonym bmse000316 1 Isoptoepinal synonym bmse000316 1 Dylephrin synonym bmse000316 1 Susphrine synonym bmse000316 1 Vasodrine synonym bmse000316 1 Levonoradrenaline synonym bmse000316 1 Soladren synonym bmse000316 1 Metanephrin synonym bmse000316 1 Corisol synonym bmse000316 1 Adrenamine synonym bmse000316 1 'Norepinephrine Bitartrate' synonym bmse000316 1 L-Arterenol synonym bmse000316 1 'Epipen EZ Pen' synonym bmse000316 1 Renagladin synonym bmse000316 1 Paranephrin synonym bmse000316 1 (-)-R-Epinephrine synonym bmse000316 1 Adrine synonym bmse000316 1 Adrenohorma synonym bmse000316 1 '(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol' synonym bmse000316 1 Takamina synonym bmse000316 1 Glaucosan synonym bmse000316 1 Adrenine synonym bmse000316 1 Takamine synonym bmse000316 1 Supranefran synonym bmse000316 1 (R)-(-)-Epinephrine synonym bmse000316 1 (R)-(-)-Adrenaline synonym bmse000316 1 Vasoton synonym bmse000316 1 4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol synonym bmse000316 1 Hypernephrin synonym bmse000316 1 'Adrenalina [Dcit]' synonym bmse000316 1 Epinephran synonym bmse000316 1 Tolansin synonym bmse000316 1 Nieraline synonym bmse000316 1 Adrenutol synonym bmse000316 1 l-Epirenamine synonym bmse000316 1 Hemostatin synonym bmse000316 1 Iontocaine synonym bmse000316 1 Scurenaline synonym bmse000316 1 L-Adrenaline synonym bmse000316 1 Lyophrin synonym bmse000316 1 '1,2-Benzenediol, 4-((1R)-1-hydroxy-2-(methylamino)ethyl)-' synonym bmse000316 1 Levarterenol synonym bmse000316 1 Bernarenin synonym bmse000316 1 Tolhart synonym bmse000316 1 Epiglaufrin synonym bmse000316 1 Tokamina synonym bmse000316 1 'Asthmahaler Mist' synonym bmse000316 1 'Twinject 0.30' synonym bmse000316 1 L-Epinephine synonym bmse000316 1 Renaglandulin synonym bmse000316 1 Methylaminoethanolcatechol synonym bmse000316 1 'Sympathin E' synonym bmse000316 1 'Epinephrine Bitartrate' synonym bmse000316 1 'Adrenaline (JP15)' synonym bmse000316 1 Asthmanefrin synonym bmse000316 1 (-)-adrenaline synonym bmse000316 1 Vasoconstrictor synonym bmse000316 1 'Sympathin I' synonym bmse000316 1 Kidoline synonym bmse000316 1 (R)-(-)-Adnephrine synonym bmse000316 1 Lidocaton synonym bmse000316 1 'Benzyl alcohol, 3,4-dihydroxy-alpha-((methylamino)methyl)-, (-)-' synonym bmse000316 1 'Epinefrina [Inn-Spanish]' synonym bmse000316 1 Dyspne-inhal synonym bmse000316 1 Suprarenaline synonym bmse000316 1 Renaglandin synonym bmse000316 1 Adrenaline synonym bmse000316 1 1-Epinephrine synonym bmse000316 1 Styptirenal synonym bmse000316 1 Surrenine synonym bmse000316 1 Epirenamine synonym bmse000316 1 Epinefrina synonym bmse000316 1 Eppy synonym bmse000316 1 'Epipen Jr.' synonym bmse000316 1 Adrenaline/Epinephrine synonym bmse000316 1 Norartrinal synonym bmse000316 1 Adrenosan synonym bmse000316 1 Renostypticin synonym bmse000316 1 Simplene synonym bmse000316 1 Sindrenina synonym bmse000316 1 Supranephrane synonym bmse000316 1 'Bronkaid Suspension Mist' synonym bmse000316 1 Norepinephrine synonym bmse000316 1 Epifrin synonym bmse000316 1 Levorenen synonym bmse000316 1 Vasotonin synonym bmse000316 1 Adrenalin-Medihaler synonym bmse000316 1 L-Norepinephrine synonym bmse000316 1 Adrin synonym bmse000316 1 (R)-(-)-adrenaline synonym bmse000316 1 Glaucon synonym bmse000316 1 'Epinephrine (USP)' synonym bmse000316 1 'Adrenalin (TN)' synonym bmse000316 1 'Bupivacaine Hcl and Epinephrine' synonym bmse000316 1 'Primatene Mist' synonym bmse000316 1 Arterenol synonym bmse000316 1 Astminhal synonym bmse000316 1 Epinefrin synonym bmse000316 1 Adrenatrate synonym bmse000316 1 Vaponefrin synonym bmse000316 1 Supranephrine synonym bmse000316 1 Adnephrine synonym bmse000316 1 Bronkaid synonym bmse000316 1 Aktamin synonym bmse000316 1 Adrenasol synonym bmse000316 1 Levonorepinephrine synonym bmse000316 1 Hyporenin synonym bmse000316 1 Renaleptine synonym bmse000316 1 Levoarterenol synonym bmse000316 1 l-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanol synonym bmse000316 1 4-(1-Hydroxy-2-(methylamino)ethyl)-1,2-benzenediol synonym bmse000316 1 Adrenapax synonym bmse000316 1 Lopac-E-4642 synonym bmse000316 1 (R)-Epinephrine synonym bmse000316 1 Drenamist synonym bmse000316 1 Haemostasin synonym bmse000316 1 Asthma-nefrin synonym bmse000316 1 Intranefrin synonym bmse000316 1 'Adrenalin Chloride' synonym bmse000316 1 Antiasthmatique synonym bmse000316 1 D-Epinephrine synonym bmse000316 1 'Epinephrinum [INN-Latin]' synonym bmse000316 1 Septocaine synonym bmse000316 1 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol synonym bmse000316 1 L-Epirenamine synonym bmse000316 1 adrenaline synonym bmse000316 1 l-Epinephrine synonym bmse000316 1 Nephron synonym bmse000316 1 Ana-Guard synonym bmse000316 1 Adrenalinum synonym bmse000316 1 '1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (R)-' synonym bmse000316 1 'Adrenalin in Oil' synonym bmse000316 1 'Epipen Auto-Injector' synonym bmse000316 1 L-Epinehphrine synonym bmse000316 1 Tolcil synonym bmse000316 1 Epipen synonym bmse000316 1 Renalina synonym bmse000316 1 Tolax synonym bmse000316 1 Levo-Methylaminoethanolcatechol synonym bmse000316 1 'Epipen Jr. Auto-Injector' synonym bmse000316 1 Adrenodis synonym bmse000316 1 (R)-4-[1-hydroxy-2-(methylamino)ethyl]-1,2-Benzenediol synonym bmse000316 1 Chelafrin synonym bmse000316 1 'Bronkaid Mist' synonym bmse000316 1 Myosthenine synonym bmse000316 1 'Asmatane Mist' synonym bmse000316 1 'Epi EZ Pen Jr' synonym bmse000316 1 Supranol synonym bmse000316 1 Suprarenin synonym bmse000316 1 Medihaler-Epi synonym bmse000316 1 L-Adrenalin synonym bmse000316 1 Suprel synonym bmse000316 1 Bosmin synonym bmse000316 1 'Citanest Forte' synonym bmse000316 1 Noradrenaline synonym bmse000316 1 'Epinephrinum [Inn-Latin]' synonym bmse000316 1 'Epinefrina [INN-Spanish]' synonym bmse000316 1 Dyspne-Inhal synonym bmse000316 1 (R)-Adrenaline synonym bmse000316 1 Renoform synonym bmse000316 1 D-Epifrin synonym bmse000316 1 Mytrate synonym bmse000316 1 Brevirenin synonym bmse000316 1 l-Adrenaline synonym bmse000316 1 Epinephrine synonym bmse000316 1 Tonogen synonym bmse000316 1 'Asthma meter mist' synonym bmse000316 1 Levonor synonym bmse000316 1 L-Methylaminoethanolcatechol synonym bmse000316 1 nchembio747-comp9 synonym bmse000316 1 Methylarterenol synonym bmse000316 1 Octocaine synonym bmse000316 1 Nor-Epirenan synonym bmse000316 1 '(-)-3,4-Dihydroxy-alpha-((methylamino)methyl)benzyl alcohol' synonym bmse000316 1 'Epinefrin [Czech]' synonym bmse000316 1 1-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanol synonym bmse000316 1 (R)-(-)-Epirenamine synonym bmse000316 1 Asthma-Nefrin synonym bmse000316 1 Sphygmogenin synonym bmse000316 1 Balmadren synonym bmse000316 1 Surenine synonym bmse000316 1 'l-Epinephrine (synthetic)' synonym bmse000316 1 Esphygmogenina synonym bmse000316 1 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 ; InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 ; INCHI na na bmse000316 1 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHI ALATIS 3.003 bmse000316 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 4-[(1R)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol PUBCHEM_IUPAC_NAME bmse000316 1 4-[(1R)-1-hydroxy-2-methylamino-ethyl]pyrocatechol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000316 1 4-[(1R)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000316 1 4-[(1R)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol PUBCHEM_IUPAC_CAS_NAME bmse000316 1 4-[(1R)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000316 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CNCC(C1=CC(=C(C=C1)O)O)O bmse000316 1 isomeric CNC[C@@H](C1=CC(=C(C=C1)O)O)O bmse000316 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 O13 O 3.4030 1.6550 1 bmse000316 1 O12 O 2.5369 -1.8450 2 bmse000316 1 O11 O 4.2690 -2.8450 3 bmse000316 1 N10 N 5.1350 2.6550 4 bmse000316 1 C9 C 4.2690 1.1550 5 bmse000316 1 C6 C 4.2690 0.1550 6 bmse000316 1 C5 C 5.1350 1.6550 7 bmse000316 1 C4 C 3.4030 -0.3450 8 bmse000316 1 C2 C 5.1350 -0.3450 9 bmse000316 1 C8 C 3.4030 -1.3450 10 bmse000316 1 C3 C 5.1350 -1.3450 11 bmse000316 1 C7 C 4.2690 -1.8450 12 bmse000316 1 C1 C 6.0010 3.1550 13 bmse000316 1 H22 H 4.2690 1.7750 14 bmse000316 1 H20 H 5.3471 1.0724 15 bmse000316 1 H21 H 5.7456 1.7627 16 bmse000316 1 H19 H 2.8660 -0.0350 17 bmse000316 1 H17 H 5.6719 -0.0350 18 bmse000316 1 H23 H 4.5981 2.9650 19 bmse000316 1 H18 H 5.6719 -1.6550 20 bmse000316 1 H26 H 3.4030 2.2750 21 bmse000316 1 H16 H 6.5380 3.4650 22 bmse000316 1 H14 H 5.6910 3.6919 23 bmse000316 1 H15 H 6.3110 2.6181 24 bmse000316 1 H25 H 2.0000 -1.5350 25 bmse000316 1 H24 H 4.8059 -3.1550 26 bmse000316 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000316 1 O12 O2 BMRB bmse000316 1 O11 O3 BMRB bmse000316 1 N10 N4 BMRB bmse000316 1 C9 C5 BMRB bmse000316 1 C6 C6 BMRB bmse000316 1 C5 C7 BMRB bmse000316 1 C4 C8 BMRB bmse000316 1 C2 C9 BMRB bmse000316 1 C8 C10 BMRB bmse000316 1 C3 C11 BMRB bmse000316 1 C7 C12 BMRB bmse000316 1 C1 C13 BMRB bmse000316 1 H22 H14 BMRB bmse000316 1 H20 H15 BMRB bmse000316 1 H21 H16 BMRB bmse000316 1 H19 H17 BMRB bmse000316 1 H17 H18 BMRB bmse000316 1 H23 H19 BMRB bmse000316 1 H18 H20 BMRB bmse000316 1 H26 H21 BMRB bmse000316 1 H16 H22 BMRB bmse000316 1 H14 H23 BMRB bmse000316 1 H15 H24 BMRB bmse000316 1 H25 H25 BMRB bmse000316 1 H24 H26 BMRB bmse000316 1 O13 O13 ALATIS bmse000316 1 O12 O12 ALATIS bmse000316 1 O11 O11 ALATIS bmse000316 1 N10 N10 ALATIS bmse000316 1 C9 C9 ALATIS bmse000316 1 C6 C6 ALATIS bmse000316 1 C5 C5 ALATIS bmse000316 1 C4 C4 ALATIS bmse000316 1 C2 C2 ALATIS bmse000316 1 C8 C8 ALATIS bmse000316 1 C3 C3 ALATIS bmse000316 1 C7 C7 ALATIS bmse000316 1 C1 C1 ALATIS bmse000316 1 H22 H22 ALATIS bmse000316 1 H20 H20 ALATIS bmse000316 1 H21 H21 ALATIS bmse000316 1 H19 H19 ALATIS bmse000316 1 H17 H17 ALATIS bmse000316 1 H23 H23 ALATIS bmse000316 1 H18 H18 ALATIS bmse000316 1 H26 H26 ALATIS bmse000316 1 H16 H16 ALATIS bmse000316 1 H14 H14 ALATIS bmse000316 1 H15 H15 ALATIS bmse000316 1 H25 H25 ALATIS bmse000316 1 H24 H24 ALATIS bmse000316 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C9 O13 bmse000316 1 2 covalent SING O13 H26 bmse000316 1 3 covalent SING O12 C8 bmse000316 1 4 covalent SING O12 H25 bmse000316 1 5 covalent SING O11 C7 bmse000316 1 6 covalent SING O11 H24 bmse000316 1 7 covalent SING N10 C5 bmse000316 1 8 covalent SING N10 C1 bmse000316 1 9 covalent SING N10 H23 bmse000316 1 10 covalent SING C9 C6 bmse000316 1 11 covalent SING C9 C5 bmse000316 1 12 covalent SING C9 H22 bmse000316 1 13 covalent DOUB C6 C4 bmse000316 1 14 covalent SING C6 C2 bmse000316 1 15 covalent SING C5 H20 bmse000316 1 16 covalent SING C5 H21 bmse000316 1 17 covalent SING C4 C8 bmse000316 1 18 covalent SING C4 H19 bmse000316 1 19 covalent DOUB C2 C3 bmse000316 1 20 covalent SING C2 H17 bmse000316 1 21 covalent DOUB C8 C7 bmse000316 1 22 covalent SING C3 C7 bmse000316 1 23 covalent SING C3 H18 bmse000316 1 24 covalent SING C1 H16 bmse000316 1 25 covalent SING C1 H14 bmse000316 1 26 covalent SING C1 H15 bmse000316 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165118 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 5816 cid Epinephrine 'matching entry' bmse000316 1 no PubChem 8144253 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 26754418 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 24894545 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 8153586 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 29207887 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 4046 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 219191 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 3138582 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 29215202 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 15171370 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 11111154 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 148608 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 7847163 sid Epinephrine 'matching entry' bmse000316 1 no PubChem 7849617 sid Epinephrine 'matching entry' bmse000316 1 no 'CAS Registry' 51028-73-0 'registry number' Epinephrine 'matching entry' bmse000316 1 no 'CAS Registry' 51-43-4 'registry number' Epinephrine 'matching entry' bmse000316 1 no 'Thomson Pharma' 00024574 ? Epinephrine 'matching entry' bmse000316 1 no CCRIS 4812 ? Epinephrine 'matching entry' bmse000316 1 no ChemIDplus 000051434 ? Epinephrine 'matching entry' bmse000316 1 no ChEBI CHEBI:28918 ? Epinephrine 'matching entry' bmse000316 1 no DiscoveryGate 5816 ? Epinephrine 'matching entry' bmse000316 1 no EINECS 200-098-7 ? Epinephrine 'matching entry' bmse000316 1 no KEGG D00095 'compound ID' Epinephrine 'matching entry' bmse000316 1 no DrugBank APRD00450 ? Epinephrine 'matching entry' bmse000316 1 no NCGC NCGC00142615-03 ? Epinephrine 'matching entry' bmse000316 1 no HSDB 4289 ? Epinephrine 'matching entry' bmse000316 1 no Sigma-Aldrich E4250_SIGMA ? Epinephrine 'matching entry' bmse000316 1 no NIAID 122802 ? Epinephrine 'matching entry' bmse000316 1 no PDB ALE 'Chemical Component' Epinephrine 'matching entry' bmse000316 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000316 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000316 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (-)-Epinephrine 'natural abundance' 1 $Epinephrine Solute Saturated mM sigma (-)-Epinephrine bmse000316 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000316 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000316 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000316 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000316 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 bmse000316 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000316 1 temperature 298 K bmse000316 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000316 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000316 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000316 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000316 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000316 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000316 2 Processing bmse000316 2 'Data analysis' bmse000316 2 'Peak picking' bmse000316 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000316 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000316 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000316 3 'Peak picking' bmse000316 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000316 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000316 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000316 4 'Peak picking' bmse000316 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000316 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000316 _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 $Bruker_DMX_500 bmse000316 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000316 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000316 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000316 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000316 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000316 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000316 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000316 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000316 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000316 _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 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000316 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000316 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000316 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference 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 bmse000316 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000316 1 3 '1D 13C' 1 $sample_1 bmse000316 1 4 '1D DEPT90' 1 $sample_1 bmse000316 1 5 '1D DEPT135' 1 $sample_1 bmse000316 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000316 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000316 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_2 bmse000316 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 71.061 0.01 1 C5 ? bmse000316 1 2 1 1 1 C6 C 13 134.763 0.01 1 C6 ? bmse000316 1 3 1 1 1 C5 C 13 57.239 0.01 1 C7 ? bmse000316 1 4 1 1 1 C4 C 13 116.583 0.01 1 C8 ? bmse000316 1 5 1 1 1 C2 C 13 121.201 0.01 1 C9 ? bmse000316 1 6 1 1 1 C8 C 13 147.086 0.01 4 C10 ? bmse000316 1 7 1 1 1 C3 C 13 119.066 0.01 1 C11 ? bmse000316 1 8 1 1 1 C7 C 13 147.086 0.01 4 C12 ? bmse000316 1 9 1 1 1 C1 C 13 35.662 0.01 1 C13 ? bmse000316 1 10 1 1 1 H22 H 1 4.931 0.005 1 H14 ? bmse000316 1 11 1 1 1 H20 H 1 3.271 0.005 2 H15 'strong coupling with H16' bmse000316 1 12 1 1 1 H21 H 1 3.271 0.005 2 H16 'strong coupling with H15' bmse000316 1 13 1 1 1 H19 H 1 6.953 0.005 1 H17 ? bmse000316 1 14 1 1 1 H17 H 1 6.856 0.005 1 H18 ? bmse000316 1 15 1 1 1 H18 H 1 6.938 0.005 1 H20 ? bmse000316 1 16 1 1 1 H16 H 1 2.755 0.005 2 H22 ? bmse000316 1 17 1 1 1 H14 H 1 2.755 0.005 2 H23 ? bmse000316 1 18 1 1 1 H15 H 1 2.755 0.005 2 H24 ? bmse000316 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000316 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000316 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 2 $software_2 bmse000316 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000316 1 2 bmse000316 1 3 bmse000316 1 4 bmse000316 1 5 bmse000316 1 6 bmse000316 1 7 bmse000316 1 8 bmse000316 1 9 bmse000316 1 10 bmse000316 1 11 bmse000316 1 12 bmse000316 1 13 bmse000316 1 14 bmse000316 1 15 bmse000316 1 16 bmse000316 1 17 bmse000316 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.89 integration bmse000316 1 2 2.12 integration bmse000316 1 3 1.77 integration bmse000316 1 4 2.22 integration bmse000316 1 5 1.29 integration bmse000316 1 6 1.22 integration bmse000316 1 7 0.93 integration bmse000316 1 8 0.88 integration bmse000316 1 9 0.3 integration bmse000316 1 10 0.42 integration bmse000316 1 11 0.34 integration bmse000316 1 12 0.18 integration bmse000316 1 13 1.9 integration bmse000316 1 14 1.98 integration bmse000316 1 15 3.54 integration bmse000316 1 16 0.32 integration bmse000316 1 17 12.5 integration bmse000316 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.9546 d bmse000316 1 2 1 6.9506 d bmse000316 1 3 1 6.9462 d bmse000316 1 4 1 6.9297 d bmse000316 1 5 1 6.8663 dd bmse000316 1 6 1 6.8624 dd bmse000316 1 7 1 6.8499 dd bmse000316 1 8 1 6.8459 dd bmse000316 1 9 1 4.9423 dd bmse000316 1 10 1 4.9312 dd bmse000316 1 11 1 4.9164 dd bmse000316 1 12 1 3.2988 m bmse000316 1 13 1 3.2728 m bmse000316 1 14 1 3.2681 m bmse000316 1 15 1 3.2575 m bmse000316 1 16 1 3.2423 m bmse000316 1 17 1 2.7548 s bmse000316 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.9546 1 1 1 H19 ? bmse000316 1 2 1 6.9506 1 1 1 H19 ? bmse000316 1 3 1 6.9462 1 1 1 H18 ? bmse000316 1 4 1 6.9297 1 1 1 H18 ? bmse000316 1 5 1 6.8663 1 1 1 H17 ? bmse000316 1 6 1 6.8624 1 1 1 H17 ? bmse000316 1 7 1 6.8499 1 1 1 H17 ? bmse000316 1 8 1 6.8459 1 1 1 H17 ? bmse000316 1 9 1 4.9423 1 1 1 H22 ? bmse000316 1 10 1 4.9312 1 1 1 H22 ? bmse000316 1 11 1 4.9164 1 1 1 H22 ? bmse000316 1 12 1 3.2988 1 1 1 H20 'strong coupling' bmse000316 1 12 1 3.2988 1 1 1 H21 'strong coupling' bmse000316 1 13 1 3.2728 1 1 1 H20 'strong coupling' bmse000316 1 13 1 3.2728 1 1 1 H21 'strong coupling' bmse000316 1 14 1 3.2681 1 1 1 H20 'strong coupling' bmse000316 1 14 1 3.2681 1 1 1 H21 'strong coupling' bmse000316 1 15 1 3.2575 1 1 1 H20 'strong coupling' bmse000316 1 15 1 3.2575 1 1 1 H21 'strong coupling' bmse000316 1 16 1 3.2423 1 1 1 H20 'strong coupling' bmse000316 1 16 1 3.2423 1 1 1 H21 'strong coupling' bmse000316 1 17 1 2.7548 1 1 1 H16 ? bmse000316 1 17 1 2.7548 1 1 1 H14 ? bmse000316 1 17 1 2.7548 1 1 1 H15 ? bmse000316 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000316 1 2 bmse000316 1 3 bmse000316 1 4 bmse000316 1 5 bmse000316 1 6 bmse000316 1 7 bmse000316 1 8 bmse000316 1 9 bmse000316 1 10 bmse000316 1 11 bmse000316 1 12 bmse000316 1 13 bmse000316 1 14 bmse000316 1 15 bmse000316 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 17.462 Height bmse000316 1 2 19.598 Height bmse000316 1 3 15.761 Height bmse000316 1 4 17.914 Height bmse000316 1 5 11.653 Height bmse000316 1 6 11.115 Height bmse000316 1 7 8.616 Height bmse000316 1 8 7.992 Height bmse000316 1 9 2.794 Height bmse000316 1 10 3.953 Height bmse000316 1 11 3.069 Height bmse000316 1 12 17.718 Height bmse000316 1 13 18.123 Height bmse000316 1 14 30.517 Height bmse000316 1 15 102.898 Height bmse000316 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 6.955 bmse000316 1 2 1 6.951 bmse000316 1 3 1 6.947 bmse000316 1 4 1 6.929 bmse000316 1 5 1 6.866 bmse000316 1 6 1 6.863 bmse000316 1 7 1 6.850 bmse000316 1 8 1 6.846 bmse000316 1 9 1 4.942 bmse000316 1 10 1 4.931 bmse000316 1 11 1 4.917 bmse000316 1 12 1 3.273 bmse000316 1 13 1 3.267 bmse000316 1 14 1 3.258 bmse000316 1 15 1 2.755 bmse000316 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000316 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27777.7777777778 bmse000316 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000316 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000316 2 2 bmse000316 2 3 bmse000316 2 4 bmse000316 2 5 bmse000316 2 6 bmse000316 2 7 bmse000316 2 8 bmse000316 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 147.086 s bmse000316 2 2 1 134.7631 s bmse000316 2 3 1 121.2007 s bmse000316 2 4 1 119.0664 s bmse000316 2 5 1 116.5832 s bmse000316 2 6 1 71.0611 s bmse000316 2 7 1 57.2394 s bmse000316 2 8 1 35.662 s bmse000316 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 147.086 1 1 1 C8 bmse000316 2 1 1 147.086 1 1 1 C7 bmse000316 2 2 1 134.7631 1 1 1 C6 bmse000316 2 3 1 121.2007 1 1 1 C2 bmse000316 2 4 1 119.0664 1 1 1 C3 bmse000316 2 5 1 116.5832 1 1 1 C4 bmse000316 2 6 1 71.0611 1 1 1 C9 bmse000316 2 7 1 57.2394 1 1 1 C5 bmse000316 2 8 1 35.662 1 1 1 C1 bmse000316 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000316 2 2 bmse000316 2 3 bmse000316 2 4 bmse000316 2 5 bmse000316 2 6 bmse000316 2 7 bmse000316 2 8 bmse000316 2 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 56.359 Height bmse000316 2 2 38.176 Height bmse000316 2 3 63.765 Height bmse000316 2 4 64.015 Height bmse000316 2 5 58.052 Height bmse000316 2 6 104.023 Height bmse000316 2 7 74.212 Height bmse000316 2 8 37.782 Height bmse000316 2 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 1 147.096 bmse000316 2 2 1 134.774 bmse000316 2 3 1 121.213 bmse000316 2 4 1 119.075 bmse000316 2 5 1 116.595 bmse000316 2 6 1 71.080 bmse000316 2 7 1 57.257 bmse000316 2 8 1 35.674 bmse000316 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000316 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27662.5172890733 bmse000316 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 2 $software_2 bmse000316 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000316 3 2 bmse000316 3 3 bmse000316 3 4 bmse000316 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.2007 s bmse000316 3 2 1 119.0664 s bmse000316 3 3 1 116.5832 s bmse000316 3 4 1 71.0611 s bmse000316 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.2007 1 1 1 C2 bmse000316 3 2 1 119.0664 1 1 1 C3 bmse000316 3 3 1 116.5832 1 1 1 C4 bmse000316 3 4 1 71.0611 1 1 1 C9 bmse000316 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000316 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27662.5172890733 bmse000316 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 2 $software_2 bmse000316 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000316 4 2 bmse000316 4 3 bmse000316 4 4 bmse000316 4 5 bmse000316 4 6 bmse000316 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.2007 positive s bmse000316 4 2 1 119.0664 positive s bmse000316 4 3 1 116.5832 positive s bmse000316 4 4 1 71.0611 positive s bmse000316 4 5 1 57.2394 negative s bmse000316 4 6 1 35.662 positive s bmse000316 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.2007 1 1 1 C2 bmse000316 4 2 1 119.0664 1 1 1 C3 bmse000316 4 3 1 116.5832 1 1 1 C4 bmse000316 4 4 1 71.0611 1 1 1 C9 bmse000316 4 5 1 57.2394 1 1 1 C5 bmse000316 4 6 1 35.662 1 1 1 C1 bmse000316 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000316 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000316 5 2 C 13 'Full C' 22434.0998317442 bmse000316 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_1 bmse000316 5 3 $software_3 bmse000316 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000316 5 2 bmse000316 5 3 bmse000316 5 4 bmse000316 5 5 bmse000316 5 6 bmse000316 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.953 bmse000316 5 1 2 116.583 bmse000316 5 2 1 6.938 bmse000316 5 2 2 119.0664 bmse000316 5 3 1 6.856 bmse000316 5 3 2 121.201 bmse000316 5 4 1 4.931 bmse000316 5 4 2 71.061 bmse000316 5 5 1 3.271 bmse000316 5 5 2 57.239 bmse000316 5 6 1 2.755 bmse000316 5 6 2 35.662 bmse000316 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.953 1 1 1 H19 bmse000316 5 1 2 116.583 1 1 1 C4 bmse000316 5 2 1 6.938 1 1 1 H18 bmse000316 5 2 2 119.0664 1 1 1 C3 bmse000316 5 3 1 6.856 1 1 1 H17 bmse000316 5 3 2 121.201 1 1 1 C2 bmse000316 5 4 1 4.931 1 1 1 H22 bmse000316 5 4 2 71.061 1 1 1 C9 bmse000316 5 5 1 3.271 1 1 1 H20 bmse000316 5 5 1 3.271 1 1 1 H21 bmse000316 5 5 2 57.239 1 1 1 C5 bmse000316 5 6 1 2.755 1 1 1 H16 bmse000316 5 6 1 2.755 1 1 1 H14 bmse000316 5 6 1 2.755 1 1 1 H15 bmse000316 5 6 2 35.662 1 1 1 C1 bmse000316 5 stop_ save_