data_bmse000316 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.Details ? _Entry.BMRB_internal_directory_name Epinephrine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 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.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 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000316 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000316 4 2008-03-21 2008-03-21 update Author "13C transition lists, 1H transition lists by Francisca Jofre" bmse000316 5 2008-03-21 2008-03-21 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000316 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000316 7 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000316 8 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000316 9 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000316 10 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000316 11 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000316 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000316 13 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000316 14 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000316 15 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000316 16 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000316 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000316 18 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000316 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000316 20 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000316 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000316 22 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165118 to database loop" bmse000316 23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000316 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? 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_ 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.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Epinephrine 1 $Epinephrine yes native no no . . . bmse000316 1 stop_ save_ save_Epinephrine _Entity.Sf_category entity _Entity.Sf_framecode Epinephrine _Entity.Entry_ID bmse000316 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Epinephrine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000316 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Epinephrine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000316 1 stop_ save_ 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.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic 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 standards/Epinephrine/lit/5816.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Epinephrine/lit/5816.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 3.4030 1.6550 bmse000316 1 O2 O ? ? ? ? 2.5369 -1.8450 bmse000316 1 O3 O ? ? ? ? 4.2690 -2.8450 bmse000316 1 N4 N ? ? ? ? 5.1350 2.6550 bmse000316 1 C5 C ? ? ? ? 4.2690 1.1550 bmse000316 1 C6 C ? ? ? ? 4.2690 0.1550 bmse000316 1 C7 C ? ? ? ? 5.1350 1.6550 bmse000316 1 C8 C ? ? ? ? 3.4030 -0.3450 bmse000316 1 C9 C ? ? ? ? 5.1350 -0.3450 bmse000316 1 C10 C ? ? ? ? 3.4030 -1.3450 bmse000316 1 C11 C ? ? ? ? 5.1350 -1.3450 bmse000316 1 C12 C ? ? ? ? 4.2690 -1.8450 bmse000316 1 C13 C ? ? ? ? 6.0010 3.1550 bmse000316 1 H14 H ? ? ? ? 4.2690 1.7750 bmse000316 1 H15 H ? ? ? ? 5.3471 1.0724 bmse000316 1 H16 H ? ? ? ? 5.7456 1.7627 bmse000316 1 H17 H ? ? ? ? 2.8660 -0.0350 bmse000316 1 H18 H ? ? ? ? 5.6719 -0.0350 bmse000316 1 H19 H ? ? ? ? 4.5981 2.9650 bmse000316 1 H20 H ? ? ? ? 5.6719 -1.6550 bmse000316 1 H21 H ? ? ? ? 3.4030 2.2750 bmse000316 1 H22 H ? ? ? ? 6.5380 3.4650 bmse000316 1 H23 H ? ? ? ? 5.6910 3.6919 bmse000316 1 H24 H ? ? ? ? 6.3110 2.6181 bmse000316 1 H25 H ? ? ? ? 2.0000 -1.5350 bmse000316 1 H26 H ? ? ? ? 4.8059 -3.1550 bmse000316 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000316 1 O2 O2 BMRB bmse000316 1 O3 O3 BMRB bmse000316 1 N4 N4 BMRB bmse000316 1 C5 C5 BMRB bmse000316 1 C6 C6 BMRB bmse000316 1 C7 C7 BMRB bmse000316 1 C8 C8 BMRB bmse000316 1 C9 C9 BMRB bmse000316 1 C10 C10 BMRB bmse000316 1 C11 C11 BMRB bmse000316 1 C12 C12 BMRB bmse000316 1 C13 C13 BMRB bmse000316 1 H14 H14 BMRB bmse000316 1 H15 H15 BMRB bmse000316 1 H16 H16 BMRB bmse000316 1 H17 H17 BMRB bmse000316 1 H18 H18 BMRB bmse000316 1 H19 H19 BMRB bmse000316 1 H20 H20 BMRB bmse000316 1 H21 H21 BMRB bmse000316 1 H22 H22 BMRB bmse000316 1 H23 H23 BMRB bmse000316 1 H24 H24 BMRB bmse000316 1 H25 H25 BMRB bmse000316 1 H26 H26 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C5 O1 ? bmse000316 1 2 covalent SING O1 H21 ? bmse000316 1 3 covalent SING O2 C10 ? bmse000316 1 4 covalent SING O2 H25 ? bmse000316 1 5 covalent SING O3 C12 ? bmse000316 1 6 covalent SING O3 H26 ? bmse000316 1 7 covalent SING N4 C7 ? bmse000316 1 8 covalent SING N4 C13 ? bmse000316 1 9 covalent SING N4 H19 ? bmse000316 1 10 covalent SING C5 C6 ? bmse000316 1 11 covalent SING C5 C7 ? bmse000316 1 12 covalent SING C5 H14 ? bmse000316 1 13 covalent DOUB C6 C8 ? bmse000316 1 14 covalent SING C6 C9 ? bmse000316 1 15 covalent SING C7 H15 ? bmse000316 1 16 covalent SING C7 H16 ? bmse000316 1 17 covalent SING C8 C10 ? bmse000316 1 18 covalent SING C8 H17 ? bmse000316 1 19 covalent DOUB C9 C11 ? bmse000316 1 20 covalent SING C9 H18 ? bmse000316 1 21 covalent DOUB C10 C12 ? bmse000316 1 22 covalent SING C11 C12 ? bmse000316 1 23 covalent SING C11 H20 ? bmse000316 1 24 covalent SING C13 H22 ? bmse000316 1 25 covalent SING C13 H23 ? bmse000316 1 26 covalent SING C13 H24 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (-)-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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000316 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? 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' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000316 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? 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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/Epinephrine/nmr/bmse000316/1H/* "Time-domain (raw spectral data)" ? bmse000316 1 1 standards/Epinephrine/nmr/bmse000316/spectra_png/1H.png "Spectral image" ? bmse000316 1 2 standards/Epinephrine/nmr/bmse000316/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000316 1 2 standards/Epinephrine/nmr/bmse000316/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000316 1 3 standards/Epinephrine/nmr/bmse000316/13C/* "Time-domain (raw spectral data)" ? bmse000316 1 3 standards/Epinephrine/nmr/bmse000316/spectra_png/13C.png "Spectral image" ? bmse000316 1 4 standards/Epinephrine/nmr/bmse000316/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000316 1 4 standards/Epinephrine/nmr/bmse000316/spectra_png/DEPT_90.png "Spectral image" ? bmse000316 1 5 standards/Epinephrine/nmr/bmse000316/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000316 1 5 standards/Epinephrine/nmr/bmse000316/spectra_png/DEPT_135.png "Spectral image" ? bmse000316 1 6 standards/Epinephrine/nmr/bmse000316/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000316 1 6 standards/Epinephrine/nmr/bmse000316/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000316 1 7 standards/Epinephrine/nmr/bmse000316/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000316 1 7 standards/Epinephrine/nmr/bmse000316/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000316 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000316 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 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.Method_ID _Chem_shift_software.Method_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.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 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 C7 C 13 57.239 0.01 ? 1 ? ? ? C7 ? bmse000316 1 4 1 1 1 C8 C 13 116.583 0.01 ? 1 ? ? ? C8 ? bmse000316 1 5 1 1 1 C9 C 13 121.201 0.01 ? 1 ? ? ? C9 ? bmse000316 1 6 1 1 1 C10 C 13 147.086 0.01 ? 4 ? ? ? C10 ? bmse000316 1 7 1 1 1 C11 C 13 119.066 0.01 ? 1 ? ? ? C11 ? bmse000316 1 8 1 1 1 C12 C 13 147.086 0.01 ? 4 ? ? ? C12 ? bmse000316 1 9 1 1 1 C13 C 13 35.662 0.01 ? 1 ? ? ? C13 ? bmse000316 1 10 1 1 1 H14 H 1 4.931 0.005 ? 1 ? ? ? H14 ? bmse000316 1 11 1 1 1 H15 H 1 3.271 0.005 ? 2 ? ? ? H15 "strong coupling with H16" bmse000316 1 12 1 1 1 H16 H 1 3.271 0.005 ? 2 ? ? ? H16 "strong coupling with H15" bmse000316 1 13 1 1 1 H17 H 1 6.953 0.005 ? 1 ? ? ? H17 ? bmse000316 1 14 1 1 1 H18 H 1 6.856 0.005 ? 1 ? ? ? H18 ? bmse000316 1 15 1 1 1 H20 H 1 6.938 0.005 ? 1 ? ? ? H20 ? bmse000316 1 16 1 1 1 H22 H 1 2.755 0.005 ? 2 ? ? ? H22 ? bmse000316 1 17 1 1 1 H23 H 1 2.755 0.005 ? 2 ? ? ? H23 ? bmse000316 1 18 1 1 1 H24 H 1 2.755 0.005 ? 2 ? ? ? H24 ? bmse000316 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000316 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000316 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 6.9546 ? ? ? 1 1 1 H17 ? bmse000316 1 2 1 ? ? 6.9506 ? ? ? 1 1 1 H17 ? bmse000316 1 3 1 ? ? 6.9462 ? ? ? 1 1 1 H20 ? bmse000316 1 4 1 ? ? 6.9297 ? ? ? 1 1 1 H20 ? bmse000316 1 5 1 ? ? 6.8663 ? ? ? 1 1 1 H18 ? bmse000316 1 6 1 ? ? 6.8624 ? ? ? 1 1 1 H18 ? bmse000316 1 7 1 ? ? 6.8499 ? ? ? 1 1 1 H18 ? bmse000316 1 8 1 ? ? 6.8459 ? ? ? 1 1 1 H18 ? bmse000316 1 9 1 ? ? 4.9423 ? ? ? 1 1 1 H14 ? bmse000316 1 10 1 ? ? 4.9312 ? ? ? 1 1 1 H14 ? bmse000316 1 11 1 ? ? 4.9164 ? ? ? 1 1 1 H14 ? bmse000316 1 12 1 ? ? 3.2988 ? ? ? 1 1 1 H15 "strong coupling" bmse000316 1 12 1 ? ? 3.2988 ? ? ? 1 1 1 H16 "strong coupling" bmse000316 1 13 1 ? ? 3.2728 ? ? ? 1 1 1 H15 "strong coupling" bmse000316 1 13 1 ? ? 3.2728 ? ? ? 1 1 1 H16 "strong coupling" bmse000316 1 14 1 ? ? 3.2681 ? ? ? 1 1 1 H15 "strong coupling" bmse000316 1 14 1 ? ? 3.2681 ? ? ? 1 1 1 H16 "strong coupling" bmse000316 1 15 1 ? ? 3.2575 ? ? ? 1 1 1 H15 "strong coupling" bmse000316 1 15 1 ? ? 3.2575 ? ? ? 1 1 1 H16 "strong coupling" bmse000316 1 16 1 ? ? 3.2423 ? ? ? 1 1 1 H15 "strong coupling" bmse000316 1 16 1 ? ? 3.2423 ? ? ? 1 1 1 H16 "strong coupling" bmse000316 1 17 1 ? ? 2.7548 ? ? ? 1 1 1 H22 ? bmse000316 1 17 1 ? ? 2.7548 ? ? ? 1 1 1 H23 ? bmse000316 1 17 1 ? ? 2.7548 ? ? ? 1 1 1 H24 ? bmse000316 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? 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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 27777.7777777778 ? ? bmse000316 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000316 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 147.086 ? ? ? 1 1 1 C10 ? bmse000316 2 1 1 ? ? 147.086 ? ? ? 1 1 1 C12 ? bmse000316 2 2 1 ? ? 134.7631 ? ? ? 1 1 1 C6 ? bmse000316 2 3 1 ? ? 121.2007 ? ? ? 1 1 1 C9 ? bmse000316 2 4 1 ? ? 119.0664 ? ? ? 1 1 1 C11 ? bmse000316 2 5 1 ? ? 116.5832 ? ? ? 1 1 1 C8 ? bmse000316 2 6 1 ? ? 71.0611 ? ? ? 1 1 1 C5 ? bmse000316 2 7 1 ? ? 57.2394 ? ? ? 1 1 1 C7 ? bmse000316 2 8 1 ? ? 35.662 ? ? ? 1 1 1 C13 ? bmse000316 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? 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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 27662.5172890733 ? ? bmse000316 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000316 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 121.2007 ? ? ? 1 1 1 C9 ? bmse000316 3 2 1 ? ? 119.0664 ? ? ? 1 1 1 C11 ? bmse000316 3 3 1 ? ? 116.5832 ? ? ? 1 1 1 C8 ? bmse000316 3 4 1 ? ? 71.0611 ? ? ? 1 1 1 C5 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 27662.5172890733 ? ? bmse000316 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000316 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.2007 ? 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 121.2007 ? ? ? 1 1 1 C9 ? bmse000316 4 2 1 ? ? 119.0664 ? ? ? 1 1 1 C11 ? bmse000316 4 3 1 ? ? 116.5832 ? ? ? 1 1 1 C8 ? bmse000316 4 4 1 ? ? 71.0611 ? ? ? 1 1 1 C5 ? bmse000316 4 5 1 ? ? 57.2394 ? ? ? 1 1 1 C7 ? bmse000316 4 6 1 ? ? 35.662 ? ? ? 1 1 1 C13 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? 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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 6.953 ? ? ? 1 1 1 H17 ? bmse000316 5 1 2 ? ? 116.583 ? ? ? 1 1 1 C8 ? bmse000316 5 2 1 ? ? 6.938 ? ? ? 1 1 1 H20 ? bmse000316 5 2 2 ? ? 119.0664 ? ? ? 1 1 1 C11 ? bmse000316 5 3 1 ? ? 6.856 ? ? ? 1 1 1 H18 ? bmse000316 5 3 2 ? ? 121.201 ? ? ? 1 1 1 C9 ? bmse000316 5 4 1 ? ? 4.931 ? ? ? 1 1 1 H14 ? bmse000316 5 4 2 ? ? 71.061 ? ? ? 1 1 1 C5 ? bmse000316 5 5 1 ? ? 3.271 ? ? ? 1 1 1 H15 ? bmse000316 5 5 1 ? ? 3.271 ? ? ? 1 1 1 H16 ? bmse000316 5 5 2 ? ? 57.239 ? ? ? 1 1 1 C7 ? bmse000316 5 6 1 ? ? 2.755 ? ? ? 1 1 1 H22 ? bmse000316 5 6 1 ? ? 2.755 ? ? ? 1 1 1 H23 ? bmse000316 5 6 1 ? ? 2.755 ? ? ? 1 1 1 H24 ? bmse000316 5 6 2 ? ? 35.662 ? ? ? 1 1 1 C13 ? bmse000316 5 stop_ save_