data_bmse011516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011516 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011516 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011516 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011516 2 Christian Richter C. . bmse011516 3 Till Kuehn T. . bmse011516 4 Kamal Azzaoui K. . bmse011516 5 Marcel Blommers M. J.J. bmse011516 6 Rebecca 'Del Conte' R. . bmse011516 7 Marco Fragai M. . bmse011516 8 Nils Trieloff N. . bmse011516 9 Peter Schmieder P. . bmse011516 10 Marc Nazare M. . bmse011516 11 Edgar Specker E. . bmse011516 12 Vladimir Ivanov V. . bmse011516 13 Hartmut Oschkinat H. . bmse011516 14 Lucia Banci L. . bmse011516 15 Harald Schwalbe H. . bmse011516 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 bmse011516 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011516 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011516.sdf sdf na 'Structure Definition File' bmse011516 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011516 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011516 1 2 Christian Richter C. . bmse011516 1 3 Till Kuehn T. . bmse011516 1 4 Kamal Azzaoui K. . bmse011516 1 5 Marcel Blommers M. J.J. bmse011516 1 6 Rebecca 'Del Conte' R. . bmse011516 1 7 Marco Fragai M. . bmse011516 1 8 Nils Trieloff N. . bmse011516 1 9 Peter Schmieder P. . bmse011516 1 10 Marc Nazare M. . bmse011516 1 11 Edgar Specker E. . bmse011516 1 12 Vladimir Ivanov V. . bmse011516 1 13 Hartmut Oschkinat H. . bmse011516 1 14 Lucia Banci L. . bmse011516 1 15 Harald Schwalbe H. . bmse011516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011516 _Assembly.ID 1 _Assembly.Name (2R,5S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,5-dimethylmorpholine _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z354992234 1 $entity_1 yes native no no bmse011516 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z354992234 C1 C bmse011516 1 2 1 1 1 1 Z354992234 C2 C bmse011516 1 3 1 1 1 1 Z354992234 C3 C bmse011516 1 4 1 1 1 1 Z354992234 C4 C bmse011516 1 5 1 1 1 1 Z354992234 C5 C bmse011516 1 6 1 1 1 1 Z354992234 C6 C bmse011516 1 7 1 1 1 1 Z354992234 C7 C bmse011516 1 8 1 1 1 1 Z354992234 C8 C bmse011516 1 9 1 1 1 1 Z354992234 C9 C bmse011516 1 10 1 1 1 1 Z354992234 Cl10 Cl bmse011516 1 11 1 1 1 1 Z354992234 N11 N bmse011516 1 12 1 1 1 1 Z354992234 N12 N bmse011516 1 13 1 1 1 1 Z354992234 N13 N bmse011516 1 14 1 1 1 1 Z354992234 O14 O bmse011516 1 15 1 1 1 1 Z354992234 S15 S bmse011516 1 16 1 1 1 1 Z354992234 H16 H bmse011516 1 17 1 1 1 1 Z354992234 H17 H bmse011516 1 18 1 1 1 1 Z354992234 H18 H bmse011516 1 19 1 1 1 1 Z354992234 H19 H bmse011516 1 20 1 1 1 1 Z354992234 H20 H bmse011516 1 21 1 1 1 1 Z354992234 H21 H bmse011516 1 22 1 1 1 1 Z354992234 H22 H bmse011516 1 23 1 1 1 1 Z354992234 H23 H bmse011516 1 24 1 1 1 1 Z354992234 H24 H bmse011516 1 25 1 1 1 1 Z354992234 H25 H bmse011516 1 26 1 1 1 1 Z354992234 H26 H bmse011516 1 27 1 1 1 1 Z354992234 H27 H bmse011516 1 28 1 1 1 1 Z354992234 H28 H bmse011516 1 29 1 1 1 1 Z354992234 H29 H bmse011516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011516 _Entity.ID 1 _Entity.Name (2R,5S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,5-dimethylmorpholine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z354992234 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 247.74495999999988 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z354992234 $chem_comp_1 bmse011516 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 bmse011516 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011516 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 bmse011516 _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 $entity_1 'chemical synthesis' bmse011516 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 bmse011516 _Chem_comp.ID Z354992234 _Chem_comp.Provenance iNEXT _Chem_comp.Name (2R,5S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,5-dimethylmorpholine _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 15 _Chem_comp.InChI_code InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1 _Chem_comp.Synonyms P6_D05 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C9H14ClN3OS _Chem_comp.Formula_weight 247.74495999999988 _Chem_comp.Formula_mono_iso_wt_nat 247.054610763 _Chem_comp.Formula_mono_iso_wt_13C 256.08480430500003 _Chem_comp.Formula_mono_iso_wt_15N 250.04571544200002 _Chem_comp.Formula_mono_iso_wt_13C_15N 259.07590898400014 _Chem_comp.Image_file_name bmse011516.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011516.sdf _Chem_comp.Struct_file_format sdf 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 ClC=1SN=NC1CN2CC(OCC2C)C SMILES Bruker_TopSpin_FBS na bmse011516 Z354992234 CC1CN(Cc2nnsc2Cl)C(C)CO1 SMILES_CANONICAL RDKit 2017.09.3 bmse011516 Z354992234 CC1CN(Cc2nnsc2Cl)C(C)CO1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011516 Z354992234 CC1CN(Cc2nnsc2Cl)C(C)CO1 SMILES RDKit 2017.09.3 bmse011516 Z354992234 C[C@H]1CO[C@@H](CN1Cc1nnsc1Cl)C SMILES_CANONICAL OpenBabel 2.3.2 bmse011516 Z354992234 C[C@H]1CO[C@@H](CN1Cc1nnsc1Cl)C SMILES OpenBabel 2.3.2 bmse011516 Z354992234 InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1 InChI OpenBabel 2.3.2 bmse011516 Z354992234 WFCPFRCXTJZDAM-NKWVEPMBSA-N InChI_KEY OpenBabel 2.3.2 bmse011516 Z354992234 InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1 InChI ALATIS na bmse011516 Z354992234 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011516 Z354992234 C2 C N 0 no 2 bmse011516 Z354992234 C3 C N 0 no 3 bmse011516 Z354992234 C4 C N 0 no 4 bmse011516 Z354992234 C5 C N 0 no 5 bmse011516 Z354992234 C6 C N 0 no 6 bmse011516 Z354992234 C7 C N 0 no 7 bmse011516 Z354992234 C8 C N 0 yes 8 bmse011516 Z354992234 C9 C N 0 yes 9 bmse011516 Z354992234 Cl10 Cl N 0 no 10 bmse011516 Z354992234 N11 N N 0 yes 11 bmse011516 Z354992234 N12 N N 0 yes 12 bmse011516 Z354992234 N13 N N 0 no 13 bmse011516 Z354992234 O14 O N 0 no 14 bmse011516 Z354992234 S15 S N 0 yes 15 bmse011516 Z354992234 H16 H N 0 no 16 bmse011516 Z354992234 H17 H N 0 no 17 bmse011516 Z354992234 H18 H N 0 no 18 bmse011516 Z354992234 H19 H N 0 no 19 bmse011516 Z354992234 H20 H N 0 no 20 bmse011516 Z354992234 H21 H N 0 no 21 bmse011516 Z354992234 H22 H N 0 no 22 bmse011516 Z354992234 H23 H N 0 no 23 bmse011516 Z354992234 H24 H N 0 no 24 bmse011516 Z354992234 H25 H N 0 no 25 bmse011516 Z354992234 H26 H N 0 no 26 bmse011516 Z354992234 H27 H N 0 no 27 bmse011516 Z354992234 H28 H N 0 no 28 bmse011516 Z354992234 H29 H N 0 no 29 bmse011516 Z354992234 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C14 C1 bmse011516 Z354992234 author C15 C2 bmse011516 Z354992234 author C9 C3 bmse011516 Z354992234 author C7 C4 bmse011516 Z354992234 author C11 C5 bmse011516 Z354992234 author C10 C6 bmse011516 Z354992234 author C13 C7 bmse011516 Z354992234 author C1 C8 bmse011516 Z354992234 author C2 C9 bmse011516 Z354992234 author Cl12 Cl10 bmse011516 Z354992234 author N5 N11 bmse011516 Z354992234 author N3 N12 bmse011516 Z354992234 author N4 N13 bmse011516 Z354992234 author O8 O14 bmse011516 Z354992234 author S6 S15 bmse011516 Z354992234 author H25 H16 bmse011516 Z354992234 author H24 H17 bmse011516 Z354992234 author H26 H18 bmse011516 Z354992234 author H27 H19 bmse011516 Z354992234 author H28 H20 bmse011516 Z354992234 author H29 H21 bmse011516 Z354992234 author H18 H22 bmse011516 Z354992234 author H19 H23 bmse011516 Z354992234 author H16 H24 bmse011516 Z354992234 author H17 H25 bmse011516 Z354992234 author H21 H26 bmse011516 Z354992234 author H22 H27 bmse011516 Z354992234 author H20 H28 bmse011516 Z354992234 author H23 H29 bmse011516 Z354992234 ALATIS C1 C1 bmse011516 Z354992234 ALATIS C2 C2 bmse011516 Z354992234 ALATIS C3 C3 bmse011516 Z354992234 ALATIS C4 C4 bmse011516 Z354992234 ALATIS C5 C5 bmse011516 Z354992234 ALATIS C6 C6 bmse011516 Z354992234 ALATIS C7 C7 bmse011516 Z354992234 ALATIS C8 C8 bmse011516 Z354992234 ALATIS C9 C9 bmse011516 Z354992234 ALATIS Cl10 Cl10 bmse011516 Z354992234 ALATIS N11 N11 bmse011516 Z354992234 ALATIS N12 N12 bmse011516 Z354992234 ALATIS N13 N13 bmse011516 Z354992234 ALATIS O14 O14 bmse011516 Z354992234 ALATIS S15 S15 bmse011516 Z354992234 ALATIS H16 H16 bmse011516 Z354992234 ALATIS H17 H17 bmse011516 Z354992234 ALATIS H18 H18 bmse011516 Z354992234 ALATIS H19 H19 bmse011516 Z354992234 ALATIS H20 H20 bmse011516 Z354992234 ALATIS H21 H21 bmse011516 Z354992234 ALATIS H22 H22 bmse011516 Z354992234 ALATIS H23 H23 bmse011516 Z354992234 ALATIS H24 H24 bmse011516 Z354992234 ALATIS H25 H25 bmse011516 Z354992234 ALATIS H26 H26 bmse011516 Z354992234 ALATIS H27 H27 bmse011516 Z354992234 ALATIS H28 H28 bmse011516 Z354992234 ALATIS H29 H29 bmse011516 Z354992234 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C9 C8 yes N 1 bmse011516 Z354992234 2 covalent AROM N11 C8 yes N 2 bmse011516 Z354992234 3 covalent AROM N12 N11 yes N 3 bmse011516 Z354992234 4 covalent AROM S15 C9 yes N 4 bmse011516 Z354992234 5 covalent AROM S15 N12 yes N 5 bmse011516 Z354992234 6 covalent SING C1 C6 no N 6 bmse011516 Z354992234 7 covalent SING C1 H16 no N 7 bmse011516 Z354992234 8 covalent SING C1 H17 no N 8 bmse011516 Z354992234 9 covalent SING C1 H18 no N 9 bmse011516 Z354992234 10 covalent SING C2 C7 no N 10 bmse011516 Z354992234 11 covalent SING C2 H19 no N 11 bmse011516 Z354992234 12 covalent SING C2 H20 no N 12 bmse011516 Z354992234 13 covalent SING C2 H21 no N 13 bmse011516 Z354992234 14 covalent SING C3 N13 no N 14 bmse011516 Z354992234 15 covalent SING C3 H22 no N 15 bmse011516 Z354992234 16 covalent SING C3 H23 no N 16 bmse011516 Z354992234 17 covalent SING C4 C8 no N 17 bmse011516 Z354992234 18 covalent SING C4 H24 no N 18 bmse011516 Z354992234 19 covalent SING C4 H25 no N 19 bmse011516 Z354992234 20 covalent SING C5 C6 no N 20 bmse011516 Z354992234 21 covalent SING C5 H26 no N 21 bmse011516 Z354992234 22 covalent SING C5 H27 no N 22 bmse011516 Z354992234 23 covalent SING C6 N13 no N 23 bmse011516 Z354992234 24 covalent SING C6 H28 no N 24 bmse011516 Z354992234 25 covalent SING C7 C3 no N 25 bmse011516 Z354992234 26 covalent SING C7 H29 no N 26 bmse011516 Z354992234 27 covalent SING Cl10 C9 no N 27 bmse011516 Z354992234 28 covalent SING N13 C4 no N 28 bmse011516 Z354992234 29 covalent SING O14 C5 no N 29 bmse011516 Z354992234 30 covalent SING O14 C7 no N 30 bmse011516 Z354992234 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011516 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z354992234 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011516 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011516 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011516 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011516 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011516 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011516 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011516 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 bmse011516 _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 6.0 ? pH bmse011516 1 pressure 1 . atm bmse011516 1 temperature 298 0.1 K bmse011516 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011516 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011516 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011516 1 'peak picking' bmse011516 1 processing bmse011516 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011516 _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 $spectrometer_Bruker bmse011516 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011516 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011516 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011516 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011516 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011516 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011516 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011516 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011516 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011516 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011516 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011516 1 2 bmse011516 1 3 bmse011516 1 4 bmse011516 1 6 bmse011516 1 7 bmse011516 1 8 bmse011516 1 9 bmse011516 1 11 bmse011516 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.0236 15_d_Q1 bmse011516 1 2 1 1.1600 14_m bmse011516 1 3 1 2.1362 9_m bmse011516 1 4 1 2.8183 13_dd_Q2 bmse011516 1 5 1 3.7636 9_m bmse011516 1 6 1 4.6500 SUP bmse011516 1 7 1 2.6072 DMSO_10_m bmse011516 1 8 1 3.2882 11_dd_Q3 bmse011516 1 9 1 3.6511 7_m bmse011516 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 6.2722 bmse011516 1 2 2 1 6.2722 bmse011516 1 3 3 1 11.2790 bmse011516 1 4 4 1 11.9943 bmse011516 1 5 4 1 1.8707 bmse011516 1 6 5 1 5.1718 bmse011516 1 7 6 1 0.0000 bmse011516 1 8 7 1 96.7514 bmse011516 1 9 8 1 11.3891 bmse011516 1 10 8 1 11.3891 bmse011516 1 11 9 1 3.8828 bmse011516 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011516 1 2 bmse011516 1 3 bmse011516 1 4 bmse011516 1 5 bmse011516 1 6 bmse011516 1 7 bmse011516 1 8 bmse011516 1 9 bmse011516 1 10 bmse011516 1 11 bmse011516 1 12 bmse011516 1 13 bmse011516 1 14 bmse011516 1 15 bmse011516 1 16 bmse011516 1 17 bmse011516 1 18 bmse011516 1 19 bmse011516 1 20 bmse011516 1 21 bmse011516 1 22 bmse011516 1 23 bmse011516 1 24 bmse011516 1 25 bmse011516 1 26 bmse011516 1 27 bmse011516 1 28 bmse011516 1 29 bmse011516 1 30 bmse011516 1 31 bmse011516 1 32 bmse011516 1 33 bmse011516 1 34 bmse011516 1 35 bmse011516 1 36 bmse011516 1 37 bmse011516 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 1.0184 bmse011516 1 2 1 1.0289 bmse011516 1 3 1 1.1653 bmse011516 1 4 1 1.1548 bmse011516 1 5 1 2.1550 bmse011516 1 6 1 2.1368 bmse011516 1 7 1 2.1174 bmse011516 1 8 1 2.8299 bmse011516 1 9 1 2.8268 bmse011516 1 10 1 2.8099 bmse011516 1 11 1 2.8068 bmse011516 1 12 1 3.7765 bmse011516 1 13 1 3.7708 bmse011516 1 14 1 3.7565 bmse011516 1 15 1 3.7506 bmse011516 1 16 1 4.6500 bmse011516 1 17 1 2.6878 bmse011516 1 18 1 2.5266 bmse011516 1 19 1 3.3071 bmse011516 1 20 1 3.2886 bmse011516 1 21 1 3.2886 bmse011516 1 22 1 3.2692 bmse011516 1 23 1 3.6964 bmse011516 1 24 1 3.6823 bmse011516 1 25 1 3.6799 bmse011516 1 26 1 3.6590 bmse011516 1 27 1 3.6544 bmse011516 1 28 1 3.6471 bmse011516 1 29 1 3.6439 bmse011516 1 30 1 3.6368 bmse011516 1 31 1 3.6331 bmse011516 1 32 1 3.6300 bmse011516 1 33 1 3.6265 bmse011516 1 34 1 3.6194 bmse011516 1 35 1 3.6161 bmse011516 1 36 1 3.6089 bmse011516 1 37 1 3.6058 bmse011516 1 stop_ save_