data_bmse000309 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000309 _Entry.Title 2-Aminoethylphosphonic _Entry.Version_type original _Entry.Submission_date 2007-12-06 _Entry.Accession_date 2007-12-06 _Entry.Last_release_date 2007-12-06 _Entry.Original_release_date 2007-12-06 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 2_Aminoethylphosphonic_acid 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 ? ? bmse000309 2 Ian Lewis ? ? bmse000309 3 Mark Anderson E. ? bmse000309 4 John Markley L. ? bmse000309 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000309 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000309 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000309 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-06 2007-12-06 original BMRB "Original spectra from MMC" bmse000309 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000309 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000309 4 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000309 5 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000309 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000309 7 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000309 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000309 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000309 _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. ? bmse000309 1 2 T. Barrett T. ? ? bmse000309 1 3 D. Benson D. A. ? bmse000309 1 4 S. Bryant S. H. ? bmse000309 1 5 K. Canese K. ? ? bmse000309 1 6 V. Chetvenin V. ? ? bmse000309 1 7 D. Church D. M. ? bmse000309 1 8 M. DiCuccio M. ? ? bmse000309 1 9 R. Edgar R. ? ? bmse000309 1 10 S. Federhen S. ? ? bmse000309 1 11 L. Geer L. Y. ? bmse000309 1 12 W. Helmberg W. ? ? bmse000309 1 13 Y. Kapustin Y. ? ? bmse000309 1 14 D. Kenton D. L. ? bmse000309 1 15 O. Khovayko O. ? ? bmse000309 1 16 D. Lipman D. J. ? bmse000309 1 17 T. Madden T. L. ? bmse000309 1 18 D. Maglott D. R. ? bmse000309 1 19 J. Ostell J. ? ? bmse000309 1 20 K. Pruitt K. D. ? bmse000309 1 21 G. Schuler G. D. ? bmse000309 1 22 L. Schriml L. M. ? bmse000309 1 23 E. Sequeira E. ? ? bmse000309 1 24 S. Sherry S. T. ? bmse000309 1 25 K. Sirotkin K. ? ? bmse000309 1 26 A. Souvorov A. ? ? bmse000309 1 27 G. Starchenko G. ? ? bmse000309 1 28 T. Suzek T. O. ? bmse000309 1 29 R. Tatusov R. ? ? bmse000309 1 30 T. Tatusova T. A. ? bmse000309 1 31 L. Bagner L. ? ? bmse000309 1 32 E. Yaschenko E. ? ? bmse000309 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000309 _Assembly.ID 1 _Assembly.Name 2-Aminoethylphosphonic _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 2-Aminoethylphosphonic 1 $2-Aminoethylphosphonic yes native no no "." "." "." bmse000309 1 stop_ save_ save_2-Aminoethylphosphonic _Entity.Sf_category entity _Entity.Sf_framecode 2-Aminoethylphosphonic _Entity.Entry_ID bmse000309 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '2-Aminoethylphosphonic acid' _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 bmse000309 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000309 _Chem_comp.ID 1 _Chem_comp.Name '2-Aminoethylphosphonic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000309 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H ; _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 ? _Chem_comp.Aromatic ? _Chem_comp.Formula 'C2 H8 N O3 P' _Chem_comp.Formula_weight 125.063581 _Chem_comp.Formula_mono_iso_wt_nat 111.0211056331 _Chem_comp.Formula_mono_iso_wt_13C 113.0278153087 _Chem_comp.Formula_mono_iso_wt_15N 126.0212145315 _Chem_comp.Formula_mono_iso_wt_13C_15N 128.0279242071 _Chem_comp.Image_file_name ; standards/2_Aminoethylphosphonic_acid/lit/339.png ; _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/2_Aminoethylphosphonic_acid/lit/339.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 "beta-Aminoethylphosphonic acid" synonym bmse000309 1 "2-Aminoethylphosphonic acid" synonym bmse000309 1 (2-Aminoethyl)phosphonate synonym bmse000309 1 (2-aminoethyl)phosphonate synonym bmse000309 1 NCGC00014327 synonym bmse000309 1 "2-Aminoethylphosphonic acid (A and B forms)" synonym bmse000309 1 NCI60_000746 synonym bmse000309 1 268674_ALDRICH synonym bmse000309 1 Phosphonoethylamine synonym bmse000309 1 NCIStruc2_000126 synonym bmse000309 1 "AMINOETHYLPHOSPHONIC ACID" synonym bmse000309 1 2-AEP synonym bmse000309 1 nsc133837 synonym bmse000309 1 "Phosphonic acid, (2-aminoethyl)-" synonym bmse000309 1 "(2-Aminoethyl)phosphonic acid" synonym bmse000309 1 "(2-aminoethyl)phosphonic acid" synonym bmse000309 1 Ciliatine synonym bmse000309 1 CPD-1106 synonym bmse000309 1 NCIStruc1_001742 synonym bmse000309 1 "2-aminoethylphosphonic acid" synonym bmse000309 1 "(2-Aminoethane)phosphonic acid" synonym bmse000309 1 2-Aminoethylphosphonate synonym bmse000309 1 ".beta.-Aminoethylphosphonic acid" synonym bmse000309 1 NCI133837 synonym bmse000309 1 NChemBio.2007.9-comp10 synonym bmse000309 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 "2-aminoethylphosphonic acid" PUBCHEM_IUPAC_NAME bmse000309 1 "2-aminoethylphosphonic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000309 1 "2-aminoethylphosphonic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000309 1 "2-aminoethylphosphonic acid" PUBCHEM_IUPAC_CAS_NAME bmse000309 1 "2-aminoethylphosphonic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000309 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C(CP(=O)(O)O)N bmse000309 1 Isomeric C(CP(=O)(O)O)N bmse000309 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 P1 P ? ? ? ? 3.4030 -0.2685 bmse000309 1 O2 O ? ? ? ? 2.5369 -0.7685 bmse000309 1 O3 O ? ? ? ? 2.9030 0.5976 bmse000309 1 O4 O ? ? ? ? 3.9030 -1.1345 bmse000309 1 N5 N ? ? ? ? 6.0010 0.2315 bmse000309 1 C6 C ? ? ? ? 4.2690 0.2315 bmse000309 1 C7 C ? ? ? ? 5.1350 -0.2685 bmse000309 1 H8 H ? ? ? ? 4.6675 0.7065 bmse000309 1 H9 H ? ? ? ? 3.8705 0.7065 bmse000309 1 H10 H ? ? ? ? 4.7365 -0.7434 bmse000309 1 H11 H ? ? ? ? 5.5335 -0.7434 bmse000309 1 H12 H ? ? ? ? 6.5380 -0.0785 bmse000309 1 H13 H ? ? ? ? 6.0010 0.8515 bmse000309 1 H14 H ? ? ? ? 2.0000 -0.4585 bmse000309 1 H15 H ? ? ? ? 3.2130 1.1345 bmse000309 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000309 1 O2 O2 BMRB bmse000309 1 O3 O3 BMRB bmse000309 1 O4 O4 BMRB bmse000309 1 N5 N5 BMRB bmse000309 1 C6 C6 BMRB bmse000309 1 C7 C7 BMRB bmse000309 1 H8 H8 BMRB bmse000309 1 H9 H9 BMRB bmse000309 1 H10 H10 BMRB bmse000309 1 H11 H11 BMRB bmse000309 1 H12 H12 BMRB bmse000309 1 H13 H13 BMRB bmse000309 1 H14 H14 BMRB bmse000309 1 H15 H15 BMRB bmse000309 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 P1 O2 ? bmse000309 1 2 covalent SING P1 O3 ? bmse000309 1 3 covalent DOUB P1 O4 ? bmse000309 1 4 covalent SING P1 C6 ? bmse000309 1 5 covalent SING O2 H14 ? bmse000309 1 6 covalent SING O3 H15 ? bmse000309 1 7 covalent SING N5 C7 ? bmse000309 1 8 covalent SING N5 H12 ? bmse000309 1 9 covalent SING N5 H13 ? bmse000309 1 10 covalent SING C6 C7 ? bmse000309 1 11 covalent SING C6 H8 ? bmse000309 1 12 covalent SING C6 H9 ? bmse000309 1 13 covalent SING C7 H10 ? bmse000309 1 14 covalent SING C7 H11 ? bmse000309 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 339 cid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 11459161 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 8150585 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 2275 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 11459533 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 10319454 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 24775898 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 8143201 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 422699 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 159531 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 11405141 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 8140183 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 14891486 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 3141280 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 6353 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 26651796 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 24856288 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 4881280 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PubChem 4253774 sid ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no "CAS Registry" 2041-14-7 "registry number" ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no "Thomson Pharma" 00309177 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no BioCyc CPD-1106 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no DiscoveryGate 339 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no DTP/NCI 133837 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no PDSP nsc133837 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no ChemDB 6420458 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no MTDP NSC133837 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no ChemIDplus 002041147 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no "Emory University Molecular Libraries Screening Center" NCI133837 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no ChEBI CHEBI:15573 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no EINECS 218-043-0 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no KEGG C03557 "compound ID" ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no NCGC NCGC00014327 ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 1 no Sigma-Aldrich 268674_ALDRICH ? ? "2-Aminoethylphosphonic acid" ? "matching entry" ? bmse000309 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 bmse000309 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000309 _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 "2-aminoethylphosphonic acid" "natural abundance" 1 $2-Aminoethylphosphonic ? Solute 100 ? ? mM ? sigma "2-aminoethylphosphonic acid" ? bmse000309 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000309 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000309 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000309 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000309 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 bmse000309 _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 bmse000309 1 temperature 298 ? K bmse000309 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000309 _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" ? ? bmse000309 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000309 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000309 _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" ? ? bmse000309 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000309 2 Processing bmse000309 2 "Data analysis" bmse000309 2 "Peak picking" bmse000309 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000309 _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" ? ? bmse000309 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000309 3 "Peak picking" bmse000309 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000309 _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 bmse000309 _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 ? ? bmse000309 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000309 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000309 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000309 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000309 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000309 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000309 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 1 1H.png "Spectral image" spectra_png ? bmse000309 1 2 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000309 1 3 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 3 13C.png "Spectral image" spectra_png ? bmse000309 1 4 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000309 1 5 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000309 1 6 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000309 1 7 ? "Time-domain (raw spectral data)" ? ? bmse000309 1 7 1H_13C_HMBC.png "Spectral image" spectra_png ? bmse000309 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 bmse000309 _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 ? ? ? bmse000309 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000309 1 stop_ save_