data_bmse000909 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000909 _Entry.Title dopamine _Entry.Version_type update _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name dopamine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000909 2 Mark Anderson ? E. ? bmse000909 3 John Markley ? L. ? bmse000909 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000909 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000909 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000909 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000909 "1H chemical shifts" 9 bmse000909 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-28 2012-02-28 original BMRB "Original spectra from MMC" bmse000909 2 2012-03-30 2012-03-30 update BMRB "removed existing spectral peaks" bmse000909 3 2012-03-30 2012-03-30 update BMRB "Updating or adding transitions and assignments - again" bmse000909 4 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000909 5 2012-07-31 2012-07-31 update BMRB "removed existing assignments, existing spectral peaks" bmse000909 6 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080910 to database loop" bmse000909 7 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000909 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000909 _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. ? bmse000909 1 2 T. Barrett T. ? ? bmse000909 1 3 D. Benson D. A. ? bmse000909 1 4 S. Bryant S. H. ? bmse000909 1 5 K. Canese K. ? ? bmse000909 1 6 V. Chetvenin V. ? ? bmse000909 1 7 D. Church D. M. ? bmse000909 1 8 M. DiCuccio M. ? ? bmse000909 1 9 R. Edgar R. ? ? bmse000909 1 10 S. Federhen S. ? ? bmse000909 1 11 L. Geer L. Y. ? bmse000909 1 12 W. Helmberg W. ? ? bmse000909 1 13 Y. Kapustin Y. ? ? bmse000909 1 14 D. Kenton D. L. ? bmse000909 1 15 O. Khovayko O. ? ? bmse000909 1 16 D. Lipman D. J. ? bmse000909 1 17 T. Madden T. L. ? bmse000909 1 18 D. Maglott D. R. ? bmse000909 1 19 J. Ostell J. ? ? bmse000909 1 20 K. Pruitt K. D. ? bmse000909 1 21 G. Schuler G. D. ? bmse000909 1 22 L. Schriml L. M. ? bmse000909 1 23 E. Sequeira E. ? ? bmse000909 1 24 S. Sherry S. T. ? bmse000909 1 25 K. Sirotkin K. ? ? bmse000909 1 26 A. Souvorov A. ? ? bmse000909 1 27 G. Starchenko G. ? ? bmse000909 1 28 T. Suzek T. O. ? bmse000909 1 29 R. Tatusov R. ? ? bmse000909 1 30 T. Tatusova T. A. ? bmse000909 1 31 L. Bagner L. ? ? bmse000909 1 32 E. Yaschenko E. ? ? bmse000909 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000909 _Assembly.ID 1 _Assembly.Name Dopamine _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 Dopamine 1 $Dopamine yes native no no ? ? ? bmse000909 1 stop_ save_ save_Dopamine _Entity.Sf_category entity _Entity.Sf_framecode Dopamine _Entity.Entry_ID bmse000909 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Dopamine _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 bmse000909 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 bmse000909 _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 $Dopamine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000909 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 bmse000909 _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 $Dopamine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000909 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000909 _Chem_comp.ID 1 _Chem_comp.Name Dopamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000909 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 _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 'C8 H11 N O2' _Chem_comp.Formula_weight 153.17844 _Chem_comp.Formula_mono_iso_wt_nat 153.0789786025 _Chem_comp.Formula_mono_iso_wt_13C 161.1058173049 _Chem_comp.Formula_mono_iso_wt_15N 154.0760134957 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1028521981 _Chem_comp.Image_file_name standards/dopamine/lit/681.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/dopamine/lit/681.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID dopamine synonym bmse000909 1 Dopaminum synonym bmse000909 1 "62-31-7 (hydrochloride)" synonym bmse000909 1 Dophamine synonym bmse000909 1 "Pyrocatechol, 4-(2-aminoethyl)-" synonym bmse000909 1 dopaminum synonym bmse000909 1 Deoxyepinephrine synonym bmse000909 1 4-(2-Aminoethyl)benzene-1,2-diol synonym bmse000909 1 4-(2-Aminoethyl)pyrocatechol synonym bmse000909 1 "4-(2-Aminoethyl)-1,2-benzenediol hydrochloride" synonym bmse000909 1 "3,4-Dihydroxyphenethylamine hydrochloride" synonym bmse000909 1 3,4-Dihydroxyphenylethylamine synonym bmse000909 1 2-(3,4-Dihydroxyphenyl)ethylamine synonym bmse000909 1 "1,2-benzenediol, 4-(2-aminoethyl)-" synonym bmse000909 1 Dopamina synonym bmse000909 1 "1,2-Benzenediol, 4-(2-aminoethyl)- (9CI)" synonym bmse000909 1 4-(2-Aminoethyl)-1,2-benzenediol synonym bmse000909 1 "Dopamina [INN-Spanish]" synonym bmse000909 1 3,4-Dihydroxyphenethylamine synonym bmse000909 1 a-(3,4-Dihydroxyphenyl)-b-aminoethane synonym bmse000909 1 4-(2-Aminoethyl)-1,2-bezenediol synonym bmse000909 1 Intropin synonym bmse000909 1 4-(2-aminoethyl)benzene-1,2-diol synonym bmse000909 1 4-(2-Aminoethyl)catechol synonym bmse000909 1 "Pyrocatechol, 4-(2-aminoethyl)- (8CI)" synonym bmse000909 1 "1,2-Benzenediol, 4-(2-aminoethyl)-" synonym bmse000909 1 dopamina synonym bmse000909 1 3-Hydroxtyramine synonym bmse000909 1 "3-Hydroxytyramine hydrochloride" synonym bmse000909 1 4-(2-aminoethyl)-pyrocatechol synonym bmse000909 1 4-(2-aminoethyl)catechol synonym bmse000909 1 "Dopamine hydrochloride" synonym bmse000909 1 LDP synonym bmse000909 1 4-(2-aminoethyl)pyrocatechol synonym bmse000909 1 alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane synonym bmse000909 1 Oxytyramine synonym bmse000909 1 Dopamin synonym bmse000909 1 L-DOPAMINE synonym bmse000909 1 "2-(3,4-Dihydroxyphenyl)ethylamine hydrochloride" synonym bmse000909 1 Hydroxytyramin synonym bmse000909 1 DA synonym bmse000909 1 Hydroxytyramine synonym bmse000909 1 "Dopaminum [INN-Latin]" synonym bmse000909 1 3-Hydroxytyramine synonym bmse000909 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-(2-aminoethyl)benzene-1,2-diol PUBCHEM_IUPAC_NAME bmse000909 1 4-(2-aminoethyl)pyrocatechol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000909 1 4-(2-aminoethyl)benzene-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000909 1 4-(2-aminoethyl)benzene-1,2-diol PUBCHEM_IUPAC_CAS_NAME bmse000909 1 4-(2-azanylethyl)benzene-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000909 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=C(C=C1CCN)O)O bmse000909 1 isomeric C1=CC(=C(C=C1CCN)O)O bmse000909 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 ? ? ? ? 4.2690 2.4050 bmse000909 1 O2 O ? ? ? ? 2.5369 1.4050 bmse000909 1 N3 N ? ? ? ? 6.8671 -2.0950 bmse000909 1 C4 C ? ? ? ? 6.0010 -0.5950 bmse000909 1 C5 C ? ? ? ? 5.1350 -0.0950 bmse000909 1 C6 C ? ? ? ? 6.0010 -1.5950 bmse000909 1 C7 C ? ? ? ? 5.1350 0.9050 bmse000909 1 C8 C ? ? ? ? 4.2690 -0.5950 bmse000909 1 C9 C ? ? ? ? 4.2690 1.4050 bmse000909 1 C10 C ? ? ? ? 3.4030 -0.0950 bmse000909 1 C11 C ? ? ? ? 3.4030 0.9050 bmse000909 1 H12 H ? ? ? ? 6.6116 -0.7027 bmse000909 1 H13 H ? ? ? ? 6.2131 -0.0124 bmse000909 1 H14 H ? ? ? ? 5.3905 -1.4873 bmse000909 1 H15 H ? ? ? ? 5.7890 -2.1776 bmse000909 1 H16 H ? ? ? ? 5.6720 1.2150 bmse000909 1 H17 H ? ? ? ? 4.2690 -1.2150 bmse000909 1 H18 H ? ? ? ? 2.8660 -0.4050 bmse000909 1 H19 H ? ? ? ? 6.8671 -2.7150 bmse000909 1 H20 H ? ? ? ? 7.4040 -1.7850 bmse000909 1 H21 H ? ? ? ? 4.8059 2.7150 bmse000909 1 H22 H ? ? ? ? 2.0000 1.0950 bmse000909 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 ? bmse000909 1 O2 O2 ? bmse000909 1 N3 N3 ? bmse000909 1 C4 C4 ? bmse000909 1 C5 C5 ? bmse000909 1 C6 C6 ? bmse000909 1 C7 C7 ? bmse000909 1 C8 C8 ? bmse000909 1 C9 C9 ? bmse000909 1 C10 C10 ? bmse000909 1 C11 C11 ? bmse000909 1 H12 H12 ? bmse000909 1 H13 H13 ? bmse000909 1 H14 H14 ? bmse000909 1 H15 H15 ? bmse000909 1 H16 H16 ? bmse000909 1 H17 H17 ? bmse000909 1 H18 H18 ? bmse000909 1 H19 H19 ? bmse000909 1 H20 H20 ? bmse000909 1 H21 H21 ? bmse000909 1 H22 H22 ? bmse000909 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 O1 C9 ? bmse000909 1 2 covalent SING O1 H21 ? bmse000909 1 3 covalent SING O2 C11 ? bmse000909 1 4 covalent SING O2 H22 ? bmse000909 1 5 covalent SING N3 C6 ? bmse000909 1 6 covalent SING N3 H19 ? bmse000909 1 7 covalent SING N3 H20 ? bmse000909 1 8 covalent SING C4 C5 ? bmse000909 1 9 covalent SING C4 C6 ? bmse000909 1 10 covalent SING C4 H12 ? bmse000909 1 11 covalent SING C4 H13 ? bmse000909 1 12 covalent DOUB C5 C7 ? bmse000909 1 13 covalent SING C5 C8 ? bmse000909 1 14 covalent SING C6 H14 ? bmse000909 1 15 covalent SING C6 H15 ? bmse000909 1 16 covalent SING C7 C9 ? bmse000909 1 17 covalent SING C7 H16 ? bmse000909 1 18 covalent DOUB C8 C10 ? bmse000909 1 19 covalent SING C8 H17 ? bmse000909 1 20 covalent DOUB C9 C11 ? bmse000909 1 21 covalent SING C10 C11 ? bmse000909 1 22 covalent SING C10 H18 ? bmse000909 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 144080910 sid ? Dopamine ? "matching entry" ? bmse000909 1 yes PubChem 681 cid ? Dopamine ? "matching entry" ? bmse000909 1 yes CAS 62-31-7 ? ? Dopamine ? "matching entry" ? bmse000909 1 yes PubChem 24277897 sid ? Dopamine ? "matching entry" ? bmse000909 1 yes MMCD cq_02226 ? ? Dopamine ? "matching entry" ? bmse000909 1 yes "EC Number" 200-527-8 ? ? Dopamine ? "matching entry" ? bmse000909 1 yes "Beilstein Registry Number" 3656720 ? ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 6517 sid ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 49854381 sid ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 10400166 sid ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 8145174 sid ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 148617 sid ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 7888623 sid ? Dopamine ? "matching entry" ? bmse000909 1 no PubChem 841083 sid ? Dopamine ? "matching entry" ? bmse000909 1 no "CAS Registry" 51-61-6 "registry number" ? Dopamine ? "matching entry" ? bmse000909 1 no Sigma-Aldrich H8502_SIGMA ? ? Dopamine ? "matching entry" ? bmse000909 1 no ChEBI CHEBI:18243 ? ? Dopamine ? "matching entry" ? bmse000909 1 no LeadScope LS-159 ? ? Dopamine ? "matching entry" ? bmse000909 1 no HSDB 3068 ? ? Dopamine ? "matching entry" ? bmse000909 1 no ChemIDplus 000051616 ? ? Dopamine ? "matching entry" ? bmse000909 1 no SMID LDP ? ? Dopamine ? "matching entry" ? bmse000909 1 no BIND 156 ? ? Dopamine ? "matching entry" ? bmse000909 1 no EINECS 200-110-0 ? ? Dopamine ? "matching entry" ? bmse000909 1 no KEGG C03758 "compound ID" ? Dopamine ? "matching entry" ? bmse000909 1 no NIST 366576687 ? ? Dopamine ? "matching entry" ? bmse000909 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 bmse000909 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000909 _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 Dopamine "natural abundance" 1 $Dopamine ? Solute 100 ? ? mM ? sigma "Dopamine hydrochloride" ? bmse000909 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000909 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000909 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 bmse000909 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000909 1 temperature 298 ? K bmse000909 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000909 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000909 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000909 1 Processing bmse000909 1 "Data analysis" bmse000909 1 "Peak picking" bmse000909 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000909 _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 bmse000909 _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 ? ? bmse000909 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000909 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/dopamine/nmr/bmse000909/1H/ "Time-domain (raw spectral data)" ? bmse000909 1 1 standards/dopamine/nmr/bmse000909/spectra_png/1H/00.png "Spectral image" ? bmse000909 1 1 standards/dopamine/nmr/bmse000909/spectra_png/1H/01.png "Spectral image" ? bmse000909 1 1 standards/dopamine/nmr/bmse000909/spectra_png/1H/02.png "Spectral image" ? bmse000909 1 2 standards/dopamine/nmr/bmse000909/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000909 1 2 standards/dopamine/nmr/bmse000909/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000909 1 2 standards/dopamine/nmr/bmse000909/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000909 1 3 standards/dopamine/nmr/bmse000909/13C/ "Time-domain (raw spectral data)" ? bmse000909 1 3 standards/dopamine/nmr/bmse000909/spectra_png/13C/00.png "Spectral image" ? bmse000909 1 3 standards/dopamine/nmr/bmse000909/spectra_png/13C/01.png "Spectral image" ? bmse000909 1 3 standards/dopamine/nmr/bmse000909/spectra_png/13C/02.png "Spectral image" ? bmse000909 1 4 standards/dopamine/nmr/bmse000909/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000909 1 4 standards/dopamine/nmr/bmse000909/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000909 1 4 standards/dopamine/nmr/bmse000909/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000909 1 5 standards/dopamine/nmr/bmse000909/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000909 1 5 standards/dopamine/nmr/bmse000909/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000909 1 5 standards/dopamine/nmr/bmse000909/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000909 1 6 standards/dopamine/nmr/bmse000909/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000909 1 6 standards/dopamine/nmr/bmse000909/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000909 1 6 standards/dopamine/nmr/bmse000909/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000909 1 7 standards/dopamine/nmr/bmse000909/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000909 1 7 standards/dopamine/nmr/bmse000909/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000909 1 7 standards/dopamine/nmr/bmse000909/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000909 1 8 standards/dopamine/nmr/bmse000909/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000909 1 8 standards/dopamine/nmr/bmse000909/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000909 1 8 standards/dopamine/nmr/bmse000909/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000909 1 9 standards/dopamine/nmr/bmse000909/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000909 1 9 standards/dopamine/nmr/bmse000909/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000909 1 9 standards/dopamine/nmr/bmse000909/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000909 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 bmse000909 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000909 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000909 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 bmse000909 _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.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 bmse000909 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000909 1 3 "1D 13C" 1 $sample_1 bmse000909 1 4 "1D DEPT90" 1 $sample_1 bmse000909 1 5 "1D DEPT135" 1 $sample_1 bmse000909 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000909 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000909 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000909 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000909 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_1 ? ? bmse000909 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 32.245 ? ? 1 ? ? ? C4 ? bmse000909 1 2 1 1 1 C5 C 13 127.816 ? ? 1 ? ? ? C5 ? bmse000909 1 3 1 1 1 C6 C 13 40.170 ? ? 1 ? ? ? C6 ? bmse000909 1 4 1 1 1 C7 C 13 115.921 ? ? 4 ? ? ? C7 ? bmse000909 1 5 1 1 1 C7 C 13 115.640 ? ? 4 ? ? ? C7 ? bmse000909 1 6 1 1 1 C8 C 13 119.080 ? ? 1 ? ? ? C8 ? bmse000909 1 7 1 1 1 C9 C 13 145.173 ? ? 4 ? ? ? C9 ? bmse000909 1 8 1 1 1 C9 C 13 143.929 ? ? 4 ? ? ? C9 ? bmse000909 1 9 1 1 1 C10 C 13 115.921 ? ? 4 ? ? ? C10 ? bmse000909 1 10 1 1 1 C10 C 13 115.640 ? ? 4 ? ? ? C10 ? bmse000909 1 11 1 1 1 C11 C 13 145.173 ? ? 4 ? ? ? C11 ? bmse000909 1 12 1 1 1 C11 C 13 143.929 ? ? 4 ? ? ? C11 ? bmse000909 1 13 1 1 1 H12 H 1 2.703 ? ? 1 ? ? ? H12 ? bmse000909 1 14 1 1 1 H13 H 1 2.703 ? ? 1 ? ? ? H13 ? bmse000909 1 15 1 1 1 H14 H 1 2.906 ? ? 1 ? ? ? H14 ? bmse000909 1 16 1 1 1 H15 H 1 2.906 ? ? 1 ? ? ? H15 ? bmse000909 1 17 1 1 1 H16 H 1 6.684 ? ? 4 ? ? ? H16 ? bmse000909 1 18 1 1 1 H16 H 1 6.633 ? ? 4 ? ? ? H16 ? bmse000909 1 19 1 1 1 H17 H 1 6.475 ? ? 1 ? ? ? H17 ? bmse000909 1 20 1 1 1 H18 H 1 6.684 ? ? 4 ? ? ? H18 ? bmse000909 1 21 1 1 1 H18 H 1 6.633 ? ? 4 ? ? ? H18 ? bmse000909 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 bmse000909 _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" ? 8012.82051282051 ? ? bmse000909 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 1 $software_1 ? ? bmse000909 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000909 1 2 ? ? bmse000909 1 3 ? ? bmse000909 1 4 ? ? bmse000909 1 5 ? ? bmse000909 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 0.5 integration bmse000909 1 2 1 0.5 integration bmse000909 1 3 1 0.5 integration bmse000909 1 4 2 0.5 integration bmse000909 1 5 2 0.5 integration bmse000909 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.684 ? ? ? d bmse000909 1 2 1 6.633 ? ? ? d bmse000909 1 3 1 6.475 ? ? ? d bmse000909 1 4 1 2.906 ? ? ? t bmse000909 1 5 1 2.703 ? ? ? t bmse000909 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_assembly_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 ? ? 6.684 ? ? ? 1 1 1 1 H16 ? bmse000909 1 1 1 ? ? 6.684 ? ? ? 1 1 1 1 H18 ? bmse000909 1 2 1 ? ? 6.633 ? ? ? 1 1 1 1 H16 ? bmse000909 1 2 1 ? ? 6.633 ? ? ? 1 1 1 1 H18 ? bmse000909 1 3 1 ? ? 6.475 ? ? ? 1 1 1 1 H17 ? bmse000909 1 4 1 ? ? 2.906 ? ? ? 1 1 1 1 H14 ? bmse000909 1 4 1 ? ? 2.906 ? ? ? 1 1 1 1 H15 ? bmse000909 1 5 1 ? ? 2.703 ? ? ? 1 1 1 1 H12 ? bmse000909 1 5 1 ? ? 2.703 ? ? ? 1 1 1 1 H13 ? bmse000909 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 ? ? bmse000909 1 2 ? ? bmse000909 1 3 ? ? bmse000909 1 4 ? ? bmse000909 1 5 ? ? bmse000909 1 6 ? ? bmse000909 1 7 ? ? bmse000909 1 8 ? ? bmse000909 1 9 ? ? bmse000909 1 10 ? ? bmse000909 1 11 ? ? bmse000909 1 12 ? ? bmse000909 1 13 ? ? bmse000909 1 14 ? ? bmse000909 1 15 ? ? bmse000909 1 16 ? ? bmse000909 1 17 ? ? bmse000909 1 18 ? ? bmse000909 1 19 ? ? bmse000909 1 20 ? ? bmse000909 1 21 ? ? bmse000909 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 12.33 ? Height bmse000909 1 2 15.00 ? Height bmse000909 1 3 11.21 ? Height bmse000909 1 4 11.84 ? Height bmse000909 1 5 6.21 ? Height bmse000909 1 6 5.95 ? Height bmse000909 1 7 5.39 ? Height bmse000909 1 8 5.19 ? Height bmse000909 1 9 2.41 ? Height bmse000909 1 10 6.00 ? Height bmse000909 1 11 8.21 ? Height bmse000909 1 12 5.20 ? Height bmse000909 1 13 8.45 ? Height bmse000909 1 14 7.28 ? Height bmse000909 1 15 7.74 ? Height bmse000909 1 16 5.43 ? Height bmse000909 1 17 0.78 ? Height bmse000909 1 18 1.67 ? Height bmse000909 1 19 2.29 ? Height bmse000909 1 20 1.61 ? Height bmse000909 1 21 0.72 ? Height bmse000909 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 6.6934 ? bmse000909 1 2 1 6.6774 ? bmse000909 1 3 1 6.6348 ? bmse000909 1 4 1 6.6306 ? bmse000909 1 5 1 6.4865 ? bmse000909 1 6 1 6.4823 ? bmse000909 1 7 1 6.4705 ? bmse000909 1 8 1 6.4663 ? bmse000909 1 9 1 3.4009 ? bmse000909 1 10 1 2.9213 ? bmse000909 1 11 1 2.9061 ? bmse000909 1 12 1 2.9012 ? bmse000909 1 13 1 2.8891 ? bmse000909 1 14 1 2.7199 ? bmse000909 1 15 1 2.7025 ? bmse000909 1 16 1 2.6878 ? bmse000909 1 17 1 2.5173 ? bmse000909 1 18 1 2.5138 ? bmse000909 1 19 1 2.5102 ? bmse000909 1 20 1 2.5067 ? bmse000909 1 21 1 2.5032 ? bmse000909 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 bmse000909 _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" ? 29761.9047619048 ? ? bmse000909 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 1 $software_1 ? ? bmse000909 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000909 2 2 ? ? bmse000909 2 3 ? ? bmse000909 2 4 ? ? bmse000909 2 5 ? ? bmse000909 2 6 ? ? bmse000909 2 7 ? ? bmse000909 2 8 ? ? bmse000909 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 145.173 ? ? ? ? bmse000909 2 2 1 143.929 ? ? ? ? bmse000909 2 3 1 127.816 ? ? ? ? bmse000909 2 4 1 119.080 ? ? ? ? bmse000909 2 5 1 115.921 ? ? ? ? bmse000909 2 6 1 115.640 ? ? ? ? bmse000909 2 7 1 40.170 ? ? ? ? bmse000909 2 8 1 32.245 ? ? ? ? bmse000909 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_assembly_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 ? ? 145.173 ? ? ? 1 1 1 1 C11 ? bmse000909 2 1 1 ? ? 145.173 ? ? ? 1 1 1 1 C9 ? bmse000909 2 2 1 ? ? 143.929 ? ? ? 1 1 1 1 C11 ? bmse000909 2 2 1 ? ? 143.929 ? ? ? 1 1 1 1 C9 ? bmse000909 2 3 1 ? ? 127.816 ? ? ? 1 1 1 1 C5 ? bmse000909 2 4 1 ? ? 119.080 ? ? ? 1 1 1 1 C8 ? bmse000909 2 5 1 ? ? 115.921 ? ? ? 1 1 1 1 C10 ? bmse000909 2 5 1 ? ? 115.921 ? ? ? 1 1 1 1 C7 ? bmse000909 2 6 1 ? ? 115.640 ? ? ? 1 1 1 1 C10 ? bmse000909 2 6 1 ? ? 115.640 ? ? ? 1 1 1 1 C7 ? bmse000909 2 7 1 ? ? 40.170 ? ? ? 1 1 1 1 C6 ? bmse000909 2 8 1 ? ? 32.245 ? ? ? 1 1 1 1 C4 ? bmse000909 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 ? ? bmse000909 2 2 ? ? bmse000909 2 3 ? ? bmse000909 2 4 ? ? bmse000909 2 5 ? ? bmse000909 2 6 ? ? bmse000909 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 1.39 ? Height bmse000909 2 2 1.23 ? Height bmse000909 2 3 1.23 ? Height bmse000909 2 4 1.58 ? Height bmse000909 2 5 1.69 ? Height bmse000909 2 6 1.62 ? Height bmse000909 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 1 145.1725 ? bmse000909 2 2 1 143.9292 ? bmse000909 2 3 1 127.8161 ? bmse000909 2 4 1 119.0798 ? bmse000909 2 5 1 115.9209 ? bmse000909 2 6 1 115.6399 ? bmse000909 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 bmse000909 _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" ? 29761.9047619048 ? ? bmse000909 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 1 $software_1 ? ? bmse000909 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000909 3 2 ? ? bmse000909 3 3 ? ? bmse000909 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 119.083 ? ? ? ? bmse000909 3 2 1 115.922 ? ? ? ? bmse000909 3 3 1 115.641 ? ? ? ? bmse000909 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_assembly_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 ? ? 119.083 ? ? ? 1 1 1 1 C8 ? bmse000909 3 2 1 ? ? 115.922 ? ? ? 1 1 1 1 C10 ? bmse000909 3 2 1 ? ? 115.922 ? ? ? 1 1 1 1 C7 ? bmse000909 3 3 1 ? ? 115.641 ? ? ? 1 1 1 1 C10 ? bmse000909 3 3 1 ? ? 115.641 ? ? ? 1 1 1 1 C7 ? bmse000909 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 bmse000909 _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" ? 29761.9047619048 ? ? bmse000909 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 1 $software_1 ? ? bmse000909 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000909 4 2 ? ? bmse000909 4 3 ? ? bmse000909 4 4 ? ? bmse000909 4 5 ? ? bmse000909 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 1 119.082 ? positive ? ? bmse000909 4 2 1 115.922 ? positive ? ? bmse000909 4 3 1 115.641 ? positive ? ? bmse000909 4 4 1 40.173 ? negative ? ? bmse000909 4 5 1 32.247 ? negative ? ? bmse000909 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_assembly_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 ? ? 119.082 ? ? ? 1 1 1 1 C8 ? bmse000909 4 2 1 ? ? 115.922 ? ? ? 1 1 1 1 C10 ? bmse000909 4 2 1 ? ? 115.922 ? ? ? 1 1 1 1 C7 ? bmse000909 4 3 1 ? ? 115.641 ? ? ? 1 1 1 1 C10 ? bmse000909 4 3 1 ? ? 115.641 ? ? ? 1 1 1 1 C7 ? bmse000909 4 4 1 ? ? 40.173 ? ? ? 1 1 1 1 C6 ? bmse000909 4 5 1 ? ? 32.247 ? ? ? 1 1 1 1 C4 ? bmse000909 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000909 _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" ? 8503.40136054422 ? ? bmse000909 5 2 C 13 "Full C" ? 19503.5733372077 ? ? bmse000909 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 ? ? bmse000909 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000909 5 2 ? ? bmse000909 5 3 ? ? bmse000909 5 4 ? ? bmse000909 5 5 ? ? bmse000909 5 6 ? ? bmse000909 5 7 ? ? bmse000909 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.469 ? ? ? 1JCH bmse000909 5 1 2 119.320 ? ? ? 1JCH bmse000909 5 2 1 6.624 ? ? ? 1JCH bmse000909 5 2 2 116.146 ? ? ? 1JCH bmse000909 5 3 1 6.687 ? ? ? 1JCH bmse000909 5 3 2 115.865 ? ? ? 1JCH bmse000909 5 4 1 2.896 ? ? ? 1JCH bmse000909 5 4 2 40.359 ? ? ? 1JCH bmse000909 5 5 1 2.703 ? ? ? 1JCH bmse000909 5 5 2 32.429 ? ? ? 1JCH bmse000909 5 6 1 2.701 ? ? ? LR bmse000909 5 6 2 40.337 ? ? ? LR bmse000909 5 7 1 2.903 ? ? ? LR bmse000909 5 7 2 32.455 ? ? ? LR bmse000909 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_assembly_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 ? ? 6.469 ? ? ? 1 1 1 1 H17 ? bmse000909 5 1 2 ? ? 119.320 ? ? ? 1 1 1 1 C8 ? bmse000909 5 2 1 ? ? 6.624 ? ? ? 1 1 1 1 H16 ? bmse000909 5 2 1 ? ? 6.624 ? ? ? 1 1 1 1 H18 ? bmse000909 5 2 2 ? ? 116.146 ? ? ? 1 1 1 1 C10 ? bmse000909 5 2 2 ? ? 116.146 ? ? ? 1 1 1 1 C7 ? bmse000909 5 3 1 ? ? 6.687 ? ? ? 1 1 1 1 H16 ? bmse000909 5 3 1 ? ? 6.687 ? ? ? 1 1 1 1 H18 ? bmse000909 5 3 2 ? ? 115.865 ? ? ? 1 1 1 1 C10 ? bmse000909 5 3 2 ? ? 115.865 ? ? ? 1 1 1 1 C7 ? bmse000909 5 4 1 ? ? 2.896 ? ? ? 1 1 1 1 H14 ? bmse000909 5 4 1 ? ? 2.896 ? ? ? 1 1 1 1 H15 ? bmse000909 5 4 2 ? ? 40.359 ? ? ? 1 1 1 1 C6 ? bmse000909 5 5 1 ? ? 2.703 ? ? ? 1 1 1 1 H12 ? bmse000909 5 5 1 ? ? 2.703 ? ? ? 1 1 1 1 H13 ? bmse000909 5 5 2 ? ? 32.429 ? ? ? 1 1 1 1 C4 ? bmse000909 5 6 1 ? ? 2.701 ? ? ? 1 1 1 1 H12 ? bmse000909 5 6 1 ? ? 2.701 ? ? ? 1 1 1 1 H13 ? bmse000909 5 6 2 ? ? 40.337 ? ? ? 1 1 1 1 C6 ? bmse000909 5 7 1 ? ? 2.903 ? ? ? 1 1 1 1 H14 ? bmse000909 5 7 1 ? ? 2.903 ? ? ? 1 1 1 1 H15 ? bmse000909 5 7 2 ? ? 32.455 ? ? ? 1 1 1 1 C4 ? bmse000909 5 stop_ save_