data_bmse001026 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001026 _Entry.Title L_alpha_lysophosphatidylcholine _Entry.Version_type update _Entry.Submission_date 2011-08-26 _Entry.Accession_date 2013-02-19 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-02-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001026 _Entry.BMRB_internal_directory_name L_alpha_lysophosphatidylcholine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse001026 2 Mark Anderson E. bmse001026 3 John Markley L. bmse001026 4 Melanie Ulrich ? bmse001026 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 bmse001026 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001026 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-02-19 2011-08-26 original BMRB 'Original spectra from BMRB' bmse001026 2 . . 2013-03-06 2011-08-26 update BMRB 'Added PubChem SID 160963345 to database loop' bmse001026 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001026 4 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001026 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001026 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse001026 1 2 T. Barrett T. ? bmse001026 1 3 D. Benson D. A. bmse001026 1 4 S. Bryant S. H. bmse001026 1 5 K. Canese K. ? bmse001026 1 6 V. Chetvenin V. ? bmse001026 1 7 D. Church D. M. bmse001026 1 8 M. DiCuccio M. ? bmse001026 1 9 R. Edgar R. ? bmse001026 1 10 S. Federhen S. ? bmse001026 1 11 L. Geer L. Y. bmse001026 1 12 W. Helmberg W. ? bmse001026 1 13 Y. Kapustin Y. ? bmse001026 1 14 D. Kenton D. L. bmse001026 1 15 O. Khovayko O. ? bmse001026 1 16 D. Lipman D. J. bmse001026 1 17 T. Madden T. L. bmse001026 1 18 D. Maglott D. R. bmse001026 1 19 J. Ostell J. ? bmse001026 1 20 K. Pruitt K. D. bmse001026 1 21 G. Schuler G. D. bmse001026 1 22 L. Schriml L. M. bmse001026 1 23 E. Sequeira E. ? bmse001026 1 24 S. Sherry S. T. bmse001026 1 25 K. Sirotkin K. ? bmse001026 1 26 A. Souvorov A. ? bmse001026 1 27 G. Starchenko G. ? bmse001026 1 28 T. Suzek T. O. bmse001026 1 29 R. Tatusov R. ? bmse001026 1 30 T. Tatusova T. A. bmse001026 1 31 L. Bagner L. ? bmse001026 1 32 E. Yaschenko E. ? bmse001026 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001026 _Assembly.ID 1 _Assembly.Name L-alpha-Lysophosphatidylcholine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 L-alpha-Lysophosphatidylcholine 1 $L-alpha-Lysophosphatidylcholine yes native no no bmse001026 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-alpha-Lysophosphatidylcholine _Entity.Sf_category entity _Entity.Sf_framecode L-alpha-Lysophosphatidylcholine _Entity.Entry_ID bmse001026 _Entity.ID 1 _Entity.Name L-alpha-Lysophosphatidylcholine _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 bmse001026 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001026 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L-alpha-Lysophosphatidylcholine 'not applicable' bmse001026 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001026 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L-alpha-Lysophosphatidylcholine 'chemical synthesis' bmse001026 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001026 _Chem_comp.ID 1 _Chem_comp.Name L-alpha-Lysophosphatidylcholine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001026 _Chem_comp.InChI_code InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N O7 P +' _Chem_comp.Formula_weight 286.239301 _Chem_comp.Formula_mono_iso_wt_nat 286.105563544 _Chem_comp.Formula_mono_iso_wt_13C 295.1357570842 _Chem_comp.Formula_mono_iso_wt_15N 287.1025984372 _Chem_comp.Formula_mono_iso_wt_13C_15N 296.1327919774 _Chem_comp.Image_file_name bmse001026.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001026.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID L-alpha-Lysophosphatidylcholine synonym bmse001026 1 2-acyl-1-alkyl-sn-glycero-3-phosphocholines synonym bmse001026 1 LPC synonym bmse001026 1 1-Radyl-2-acyl-sn-glycero-3-phosphocholine synonym bmse001026 1 1-Organyl-2-acyl-sn-glycero-3-phosphocholine synonym bmse001026 1 l-alpha-lysophosphatidylcholine synonym bmse001026 1 2-acyl-sn-glycero-3-phosphocholines synonym bmse001026 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1 ; INCHI na na bmse001026 1 InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1 INCHI ALATIS 3.003 bmse001026 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-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium PUBCHEM_IUPAC_NAME bmse001026 1 2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001026 1 2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium PUBCHEM_IUPAC_OPENEYE_NAME bmse001026 1 2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylammonium PUBCHEM_IUPAC_CAS_NAME bmse001026 1 2-[[(2R)-2-methanoyloxy-3-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001026 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C[N+](C)(C)CCOP(=O)(O)OCC(CO)OC=O bmse001026 1 isomeric C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)OC=O bmse001026 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P18 P 6.3301 -0.8770 1 bmse001026 1 O16 O 5.4641 -1.3770 2 bmse001026 1 O17 O 7.1962 -0.3770 3 bmse001026 1 O15 O 9.7942 -0.8770 4 bmse001026 1 O13 O 5.8301 -0.0110 5 bmse001026 1 O14 O 6.8301 -1.7430 6 bmse001026 1 O11 O 9.7942 1.1230 7 bmse001026 1 O12 O 11.5263 -0.8770 8 bmse001026 1 N10 N 2.8660 -0.8770 9 bmse001026 1 C4 C 3.7320 -1.3770 10 bmse001026 1 C1 C 2.0000 -0.3770 11 bmse001026 1 C2 C 2.3660 -1.7430 12 bmse001026 1 C3 C 3.3660 -0.0110 13 bmse001026 1 C5 C 4.5981 -0.8770 14 bmse001026 1 C9 C 8.9282 -0.3770 15 bmse001026 1 C7 C 8.0622 -0.8770 16 bmse001026 1 C6 C 8.9282 0.6230 17 bmse001026 1 C8 C 10.6603 -0.3770 18 bmse001026 1 H28 H 3.3335 -1.8519 19 bmse001026 1 H29 H 4.1306 -1.8519 20 bmse001026 1 H26 H 3.9030 -0.3210 21 bmse001026 1 H27 H 3.6760 0.5260 22 bmse001026 1 H25 H 2.8291 0.2990 23 bmse001026 1 H24 H 1.8291 -1.4330 24 bmse001026 1 H23 H 2.0560 -2.2800 25 bmse001026 1 H22 H 2.9030 -2.0530 26 bmse001026 1 H19 H 2.3100 0.1599 27 bmse001026 1 H20 H 1.4631 -0.0670 28 bmse001026 1 H21 H 1.6900 -0.9139 29 bmse001026 1 H30 H 4.9966 -0.4020 30 bmse001026 1 H31 H 4.1996 -0.4020 31 bmse001026 1 H37 H 9.4651 -0.0670 32 bmse001026 1 H34 H 7.6636 -1.3519 33 bmse001026 1 H35 H 8.4607 -1.3519 34 bmse001026 1 H32 H 8.7162 1.2056 35 bmse001026 1 H33 H 8.3176 0.5154 36 bmse001026 1 H39 H 6.1401 0.5260 37 bmse001026 1 H38 H 9.7942 1.7430 38 bmse001026 1 H36 H 10.6603 0.2430 39 bmse001026 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P18 P1 BMRB bmse001026 1 O16 O2 BMRB bmse001026 1 O17 O3 BMRB bmse001026 1 O15 O4 BMRB bmse001026 1 O13 O5 BMRB bmse001026 1 O14 O6 BMRB bmse001026 1 O11 O7 BMRB bmse001026 1 O12 O8 BMRB bmse001026 1 N10 N9 BMRB bmse001026 1 C4 C10 BMRB bmse001026 1 C1 C11 BMRB bmse001026 1 C2 C12 BMRB bmse001026 1 C3 C13 BMRB bmse001026 1 C5 C14 BMRB bmse001026 1 C9 C15 BMRB bmse001026 1 C7 C16 BMRB bmse001026 1 C6 C17 BMRB bmse001026 1 C8 C18 BMRB bmse001026 1 H28 H19 BMRB bmse001026 1 H29 H20 BMRB bmse001026 1 H26 H21 BMRB bmse001026 1 H27 H22 BMRB bmse001026 1 H25 H23 BMRB bmse001026 1 H24 H24 BMRB bmse001026 1 H23 H25 BMRB bmse001026 1 H22 H26 BMRB bmse001026 1 H19 H27 BMRB bmse001026 1 H20 H28 BMRB bmse001026 1 H21 H29 BMRB bmse001026 1 H30 H30 BMRB bmse001026 1 H31 H31 BMRB bmse001026 1 H37 H32 BMRB bmse001026 1 H34 H33 BMRB bmse001026 1 H35 H34 BMRB bmse001026 1 H32 H35 BMRB bmse001026 1 H33 H36 BMRB bmse001026 1 H39 H37 BMRB bmse001026 1 H38 H38 BMRB bmse001026 1 H36 H39 BMRB bmse001026 1 P18 P18 ALATIS bmse001026 1 O16 O16 ALATIS bmse001026 1 O17 O17 ALATIS bmse001026 1 O15 O15 ALATIS bmse001026 1 O13 O13 ALATIS bmse001026 1 O14 O14 ALATIS bmse001026 1 O11 O11 ALATIS bmse001026 1 O12 O12 ALATIS bmse001026 1 N10 N10 ALATIS bmse001026 1 C4 C4 ALATIS bmse001026 1 C1 C1 ALATIS bmse001026 1 C2 C2 ALATIS bmse001026 1 C3 C3 ALATIS bmse001026 1 C5 C5 ALATIS bmse001026 1 C9 C9 ALATIS bmse001026 1 C7 C7 ALATIS bmse001026 1 C6 C6 ALATIS bmse001026 1 C8 C8 ALATIS bmse001026 1 H28 H28 ALATIS bmse001026 1 H29 H29 ALATIS bmse001026 1 H26 H26 ALATIS bmse001026 1 H27 H27 ALATIS bmse001026 1 H25 H25 ALATIS bmse001026 1 H24 H24 ALATIS bmse001026 1 H23 H23 ALATIS bmse001026 1 H22 H22 ALATIS bmse001026 1 H19 H19 ALATIS bmse001026 1 H20 H20 ALATIS bmse001026 1 H21 H21 ALATIS bmse001026 1 H30 H30 ALATIS bmse001026 1 H31 H31 ALATIS bmse001026 1 H37 H37 ALATIS bmse001026 1 H34 H34 ALATIS bmse001026 1 H35 H35 ALATIS bmse001026 1 H32 H32 ALATIS bmse001026 1 H33 H33 ALATIS bmse001026 1 H39 H39 ALATIS bmse001026 1 H38 H38 ALATIS bmse001026 1 H36 H36 ALATIS bmse001026 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P18 O16 bmse001026 1 2 covalent SING P18 O17 bmse001026 1 3 covalent SING P18 O13 bmse001026 1 4 covalent DOUB P18 O14 bmse001026 1 5 covalent SING O16 C5 bmse001026 1 6 covalent SING O17 C7 bmse001026 1 7 covalent SING C9 O15 bmse001026 1 8 covalent SING O15 C8 bmse001026 1 9 covalent SING O13 H39 bmse001026 1 10 covalent SING O11 C6 bmse001026 1 11 covalent SING O11 H38 bmse001026 1 12 covalent DOUB O12 C8 bmse001026 1 13 covalent SING N10 C4 bmse001026 1 14 covalent SING N10 C1 bmse001026 1 15 covalent SING N10 C2 bmse001026 1 16 covalent SING N10 C3 bmse001026 1 17 covalent SING C4 C5 bmse001026 1 18 covalent SING C4 H28 bmse001026 1 19 covalent SING C4 H29 bmse001026 1 20 covalent SING C1 H19 bmse001026 1 21 covalent SING C1 H20 bmse001026 1 22 covalent SING C1 H21 bmse001026 1 23 covalent SING C2 H24 bmse001026 1 24 covalent SING C2 H23 bmse001026 1 25 covalent SING C2 H22 bmse001026 1 26 covalent SING C3 H26 bmse001026 1 27 covalent SING C3 H27 bmse001026 1 28 covalent SING C3 H25 bmse001026 1 29 covalent SING C5 H30 bmse001026 1 30 covalent SING C5 H31 bmse001026 1 31 covalent SING C9 C7 bmse001026 1 32 covalent SING C9 C6 bmse001026 1 33 covalent SING C9 H37 bmse001026 1 34 covalent SING C7 H34 bmse001026 1 35 covalent SING C7 H35 bmse001026 1 36 covalent SING C6 H32 bmse001026 1 37 covalent SING C6 H33 bmse001026 1 38 covalent SING C8 H36 bmse001026 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 160963345 sid L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 yes PubChem 24798682 cid L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 yes CAS 9008-30-4 ? L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 yes 'MDL number' MFCD00131444 ? L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 yes 'EC Number' 232-715-0 ? L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 no PubChem 124403633 sid L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 no PubChem 49742685 sid L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 1 no ChEBI CHEBI:16728 ? L-alpha-Lysophosphatidylcholine 'matching entry' bmse001026 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 bmse001026 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001026 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 L-alpha-Lysophosphatidylcholine 'natural abundance' 1 $L-alpha-Lysophosphatidylcholine Solute 100 mM sigma/aldrich 'L-alpha-Lysophosphatidylcholine from egg yolk' bmse001026 1 2 CD3OD ? ? ? Solvent 100 % ? ? bmse001026 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse001026 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001026 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse001026 1 temperature 298 K bmse001026 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001026 _Software.ID 1 _Software.Name TopSpin _Software.Version 3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001026 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001026 1 Processing bmse001026 1 'Data analysis' bmse001026 1 'Peak picking' bmse001026 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001026 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001026 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001026 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001026 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001026 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001026 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001026 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001026 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001026 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001026 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001026 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001026 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001026 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001026 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001026 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001026 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001026 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001026 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001026 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001026 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001026 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001026 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001026 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse001026 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001026 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001026 1 stop_ save_