cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10019187
title: NMR data for methyl rel-(4aR,5R,6R,10aR)-5-methyl-10-oxododecahydrobenzo[8]annulene-6-carboxylate , 6-benzocyclooctenecarboxylic acid, dodecahydro-5-methyl-10-oxo-, methyl ester, (4aS,5S,6S,10aS)- , InChI=1S/C15H24O3/c1-10-11-6-3-4-7-13(11)14(16)9-5-8-12(10)15(17)18-2/h10-13H,3-9H2,1-2H3/t10-,11-,12-,13-/m0/s1 (INChI), OZDGFDBNBNNXCT-CYDGBPFRSA-N (InChI Key), InChI=1/C15H24O3/c1-10-11-6-3-4-7-13(11)14(16)9-5-8-12(10)15(17)18-2/h10-13H,3-9H2,1-2H3/t10-,11-,12-,13-/m0/s1 (InChI with fixed H layer), O=C(OC)C1CCCC(=O)C2CCCCC2C1C (SMILES), C([H])([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])C(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019141
title: NMR data for 2-(1H-pyrrol-2-yl)-1H-benzimidazole , 1H-benzimidazole, 2-(1H-pyrrol-2-yl)- , InChI=1S/C11H9N3/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10/h1-7,12H,(H,13,14) (INChI), LAOMLYGDZXWXDC-UHFFFAOYSA-N (InChI Key), InChI=1/C11H9N3/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10/h1-7,12H,(H,13,14)/f/h13H (InChI with fixed H layer), n1c2ccccc2[nH]c1-c3ccc[nH]3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019082
title: NMR data for 3H-isoxazolo[3,4,5-ef][1,4]benzoxazepin-4(5H)-imine , 3H-isoxazolo[3,4,5-ef][1,4]benzoxazepin-4(5H)-imine , InChI=1S/C9H7N3O2/c10-7-4-13-5-2-1-3-6-8(5)9(11-7)12-14-6/h1-3H,4H2,(H2,10,11,12) (INChI), YGPZCIXLKFSNDC-UHFFFAOYSA-N (InChI Key), InChI=1/C9H7N3O2/c10-7-4-13-5-2-1-3-6-8(5)9(11-7)12-14-6/h1-3H,4H2,(H2,10,11,12)/f/h10-11H (InChI with fixed H layer), N=C1Nc2noc3cccc(OC1)c32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017738
title: NMR data for pimara-8,15-diene-2,3,18-triol , 2,3-phenanthrenediol, 7-ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1-(hydroxymethyl)-1,4a,7-trimethyl- , InChI=1S/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,15-17,21-23H,1,6-12H2,2-4H3 (INChI), YQHFZHVDTYPXNE-UHFFFAOYSA-N (InChI Key), InChI=1/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,15-17,21-23H,1,6-12H2,2-4H3 (InChI with fixed H layer), OCC1(C)C(O)C(O)CC2(C3=C(CCC21)CC(C=C)(C)CC3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018000
title: NMR data for 13-acetyl-12-hydroxypodocarpa-8,11,13-trien-7-one , 9(1H)-phenanthrenone, 7-acetyl-2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl- , InChI=1S/C19H24O3/c1-11(20)12-8-13-14(9-15(12)21)19(4)7-5-6-18(2,3)17(19)10-16(13)22/h8-9,17,21H,5-7,10H2,1-4H3 (INChI), VHHSSGMDZBRFPZ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24O3/c1-11(20)12-8-13-14(9-15(12)21)19(4)7-5-6-18(2,3)17(19)10-16(13)22/h8-9,17,21H,5-7,10H2,1-4H3 (InChI with fixed H layer), O=C(c1cc2C(=O)CC3C(c2cc1O)(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022917
title: NMR data for 6-(chloroethynyl)-2,6-dimethylcyclohex-2-en-1-one , 2-cyclohexen-1-one, 6-(chloroethynyl)-2,6-dimethyl- , InChI=1S/C10H11ClO/c1-8-4-3-5-10(2,6-7-11)9(8)12/h4H,3,5H2,1-2H3 (INChI), OIXXOMFMRXYBSP-UHFFFAOYSA-N (InChI Key), InChI=1/C10H11ClO/c1-8-4-3-5-10(2,6-7-11)9(8)12/h4H,3,5H2,1-2H3 (InChI with fixed H layer), O=C1C(=CCCC1(C#CCl)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017742
title: NMR data for 7-{[amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid , 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-methyl-8-oxo- , InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) (INChI), ZAIPMKNFIOOWCQ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/f/h18,22H (InChI with fixed H layer), O=C(O)C1=C(C)CSC2N1C(=O)C2NC(=O)C(N)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023654
title: NMR data for 1-(2H-1,2,3-benzotriazol-2-yl)propan-1-ol , 2H-1,2,3-benzotriazole-2-methanol, alpha-ethyl- , InChI=1S/C9H11N3O/c1-2-9(13)12-10-7-5-3-4-6-8(7)11-12/h3-6,9,13H,2H2,1H3 (INChI), LSWPEVZLCRUORN-UHFFFAOYSA-N (InChI Key), InChI=1/C9H11N3O/c1-2-9(13)12-10-7-5-3-4-6-8(7)11-12/h3-6,9,13H,2H2,1H3 (InChI with fixed H layer), OC(n1nc2ccccc2n1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021627
title: NMR data for 1-{4'-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]biphenyl-4-yl}ethanol , [1,1'-biphenyl]-4-methanol, 4'-[5-[4-(1,1-dimethylethyl)phenyl]-1,3,4-oxadiazol-2-yl]-alpha-methyl- , InChI=1S/C26H26N2O2/c1-17(29)18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-27-28-25(30-24)22-13-15-23(16-14-22)26(2,3)4/h5-17,29H,1-4H3 (INChI), YPQIDHWVZBYDSE-UHFFFAOYSA-N (InChI Key), InChI=1/C26H26N2O2/c1-17(29)18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-27-28-25(30-24)22-13-15-23(16-14-22)26(2,3)4/h5-17,29H,1-4H3 (InChI with fixed H layer), OC(c1ccc(cc1)-c2ccc(cc2)-c3nnc(o3)-c4ccc(cc4)C(C)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016302
title: NMR data for androstane , androstane , InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3 (INChI), QZLYKIGBANMMBK-UHFFFAOYSA-N (InChI Key), InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3 (InChI with fixed H layer), CC12CCCC2C3CCC4CCCCC4(C)C3CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017615
title: NMR data for 6-[(1E)-hept-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one , 2H-pyran-2-one, 6-[(1E)-1-heptenyl]-5,6-dihydro- , InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6+ (INChI), DSPGZXFLJQTNDA-SOFGYWHQSA-N (InChI Key), InChI=1/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6+ (InChI with fixed H layer), O=C1OC(C=CCCCCC)CC=C1 (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])C([H])=C([H])C(=O)O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016367
title: NMR data for 3,4-dimethylhexane , hexane, 3,4-dimethyl- , InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3 (INChI), RNTWWGNZUXGTAX-UHFFFAOYSA-N (InChI Key), InChI=1/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3 (InChI with fixed H layer), CCC(C)C(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017895
title: NMR data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl acetate , 2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, 3-acetate , InChI=1S/C17H16O7/c1-8(18)23-16-7-11-13(21)5-10(19)6-15(11)24-17(16)9-2-3-12(20)14(22)4-9/h2-6,16-17,19-22H,7H2,1H3 (INChI), CCTIBFOBERZTCX-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O7/c1-8(18)23-16-7-11-13(21)5-10(19)6-15(11)24-17(16)9-2-3-12(20)14(22)4-9/h2-6,16-17,19-22H,7H2,1H3 (InChI with fixed H layer), O=C(OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017606
title: NMR data for 7-[(2,6-dihydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one , 2H-1-benzopyran-2-one, 7-[(decahydro-2,6-dihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)methoxy]- , InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3 (INChI), WNANPKYNOALKIV-UHFFFAOYSA-N (InChI Key), InChI=1/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3 (InChI with fixed H layer), O=C1Oc2cc(OCC3C(O)(C)CCC4C(C)(C)C(O)CCC34C)ccc2C=C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018014
title: NMR data for 6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan , naphtho[1,2-c]furan, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl- , InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3 (INChI), MPZXOTRFHATPCS-UHFFFAOYSA-N (InChI Key), InChI=1/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3 (InChI with fixed H layer), o1cc2c(c1)C3(C)CCCC(C)(C)C3CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022956
title: NMR data for 3-acetyl-2-phenyl-2-[(E)-2-phenylvinyl]-2,3-dihydro-1,3-benzothiazole , benzothiazole, 3-acetyl-2,3-dihydro-2-phenyl-2-[(E)-2-phenylethenyl]- , InChI=1S/C23H19NOS/c1-18(25)24-21-14-8-9-15-22(21)26-23(24,20-12-6-3-7-13-20)17-16-19-10-4-2-5-11-19/h2-17H,1H3/b17-16+ (INChI), OUVDIHLDMNTGPT-WUKNDPDISA-N (InChI Key), InChI=1/C23H19NOS/c1-18(25)24-21-14-8-9-15-22(21)26-23(24,20-12-6-3-7-13-20)17-16-19-10-4-2-5-11-19/h2-17H,1H3/b17-16+ (InChI with fixed H layer), O=C(N1c2ccccc2SC1(C=Cc3ccccc3)c4ccccc4)C (SMILES), C([H])([H])([H])C(=O)N1C2=C(C([H])=C([H])C([H])=C2[H])SC1(C([H])=C([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C4=C([H])C([H])=C([H])C([H])=C4[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018160
title: NMR data for 2-(7-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)-1,3-thiazole-4-carboxylic acid , 4-thiazolecarboxylic acid, 2-(6,7-dihydro-7-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl)- , InChI=1S/C12H9N3O3S/c1-5-9-6(10(16)13-5)2-3-7(14-9)11-15-8(4-19-11)12(17)18/h2-5H,1H3,(H,13,16)(H,17,18) (INChI), PXIQGMODNRZOCR-UHFFFAOYSA-N (InChI Key), InChI=1/C12H9N3O3S/c1-5-9-6(10(16)13-5)2-3-7(14-9)11-15-8(4-19-11)12(17)18/h2-5H,1H3,(H,13,16)(H,17,18)/f/h13,17H (InChI with fixed H layer), O=C(O)c1nc(sc1)-c2nc3c(cc2)C(=O)NC3C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017894
title: NMR data for methyl 3-(2-furyl)-5-oxo-2-phenylhexanoate , 2-furanpropanoic acid, beta-(2-oxopropyl)-alpha-phenyl-, methyl ester , InChI=1S/C17H18O4/c1-12(18)11-14(15-9-6-10-21-15)16(17(19)20-2)13-7-4-3-5-8-13/h3-10,14,16H,11H2,1-2H3 (INChI), OUAYZACEYRQHRV-UHFFFAOYSA-N (InChI Key), InChI=1/C17H18O4/c1-12(18)11-14(15-9-6-10-21-15)16(17(19)20-2)13-7-4-3-5-8-13/h3-10,14,16H,11H2,1-2H3 (InChI with fixed H layer), O=C(OC)C(c1ccccc1)C(c2occc2)CC(=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023523
title: NMR data for 1,2,3,4-tetrahydronaphthalen-2-ol , 2-naphthalenol, 1,2,3,4-tetrahydro- , InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10-11H,5-7H2 (INChI), JWQYZECMEPOAPF-UHFFFAOYSA-N (InChI Key), InChI=1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10-11H,5-7H2 (InChI with fixed H layer), OC1Cc2ccccc2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017961
title: NMR data for ethyl [cyano(1,3-dioxolan-2-ylidene)methyl]methylphosphinate , phosphinic acid, (cyano-1,3-dioxolan-2-ylidenemethyl)methyl-, ethyl ester , InChI=1S/C8H12NO4P/c1-3-13-14(2,10)7(6-9)8-11-4-5-12-8/h3-5H2,1-2H3 (INChI), SJTHRXGVHRLJDB-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12NO4P/c1-3-13-14(2,10)7(6-9)8-11-4-5-12-8/h3-5H2,1-2H3 (InChI with fixed H layer), N#CC(=C1OCCO1)P(=O)(OCC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023652
title: NMR data for ethyl 2-(1H-benzimidazol-2-ylthio)propanoate , propanoic acid, 2-(1H-benzimidazol-2-ylthio)-, ethyl ester , InChI=1S/C12H14N2O2S/c1-3-16-11(15)8(2)17-12-13-9-6-4-5-7-10(9)14-12/h4-8H,3H2,1-2H3,(H,13,14) (INChI), BIIYNBBOZKYDQE-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14N2O2S/c1-3-16-11(15)8(2)17-12-13-9-6-4-5-7-10(9)14-12/h4-8H,3H2,1-2H3,(H,13,14)/f/h13H (InChI with fixed H layer), O=C(OCC)C(Sc1nc2ccccc2[nH]1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022996
title: NMR data for 5-(4-bromophenyl)-1-phenylimidazolidine-2,4-dione , 2,4-imidazolidinedione, 5-(4-bromophenyl)-1-phenyl- , InChI=1S/C15H11BrN2O2/c16-11-8-6-10(7-9-11)13-14(19)17-15(20)18(13)12-4-2-1-3-5-12/h1-9,13H,(H,17,19,20) (INChI), VABZDRHVMAFLIW-UHFFFAOYSA-N (InChI Key), InChI=1/C15H11BrN2O2/c16-11-8-6-10(7-9-11)13-14(19)17-15(20)18(13)12-4-2-1-3-5-12/h1-9,13H,(H,17,19,20)/f/h17H (InChI with fixed H layer), O=C1NC(=O)C(c2ccc(Br)cc2)N1c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018363
title: NMR data for diethyl [(Z)-cyano(5-methyl-1,3-oxazolidin-2-ylidene)methyl]phosphonate , phosphonic acid, [(Z)-cyano(5-methyl-2-oxazolidinylidene)methyl]-, diethyl ester , InChI=1S/C10H17N2O4P/c1-4-14-17(13,15-5-2)9(6-11)10-12-7-8(3)16-10/h8,12H,4-5,7H2,1-3H3/b10-9- (INChI), ZEASXAOTACFDKQ-KTKRTIGZSA-N (InChI Key), InChI=1/C10H17N2O4P/c1-4-14-17(13,15-5-2)9(6-11)10-12-7-8(3)16-10/h8,12H,4-5,7H2,1-3H3/b10-9- (InChI with fixed H layer), N#CC(=C1OC(C)CN1)P(=O)(OCC)OCC (SMILES), C([H])([H])([H])C([H])([H])OP(=O)(C(=C1N([H])C([H])([H])C([H])(C([H])([H])[H])O1)C#N)OC([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017953
title: NMR data for [1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-ylcarbonyl)pyrrolidin-2-yl]methanol , 2-oxa-3-azabicyclo[2.2.2]oct-5-ene, 3-[[2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]- , InChI=1S/C12H18N2O3/c15-8-10-2-1-7-13(10)12(16)14-9-3-5-11(17-14)6-4-9/h3,5,9-11,15H,1-2,4,6-8H2 (INChI), QHIQXFNZWJDNMV-UHFFFAOYSA-N (InChI Key), InChI=1/C12H18N2O3/c15-8-10-2-1-7-13(10)12(16)14-9-3-5-11(17-14)6-4-9/h3,5,9-11,15H,1-2,4,6-8H2 (InChI with fixed H layer), O=C(N1OC2C=CC1CC2)N3CCCC3CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10022001
title: NMR data for 2-hydroxy-1,2-diphenylethanone , ethanone, 2-hydroxy-1,2-diphenyl- , InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H (INChI), ISAOCJYIOMOJEB-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H (InChI with fixed H layer), O=C(c1ccccc1)C(O)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018117
title: NMR data for 6-[(2,4-dichlorobenzyl)thio]-4-oxo-2-(2-thienyl)-3,4-dihydro-2H-thiopyran-5-carbaldehyde , 2H-thiopyran-5-carboxaldehyde, 6-[[(2,4-dichlorophenyl)methyl]thio]-3,4-dihydro-4-oxo-2-(2-thienyl)- , InChI=1S/C17H12Cl2O2S3/c18-11-4-3-10(13(19)6-11)9-23-17-12(8-20)14(21)7-16(24-17)15-2-1-5-22-15/h1-6,8,16H,7,9H2 (INChI), UOILFLDXPZMEIM-UHFFFAOYSA-N (InChI Key), InChI=1/C17H12Cl2O2S3/c18-11-4-3-10(13(19)6-11)9-23-17-12(8-20)14(21)7-16(24-17)15-2-1-5-22-15/h1-6,8,16H,7,9H2 (InChI with fixed H layer), O=CC1=C(SCc2ccc(Cl)cc2Cl)SC(c3sccc3)CC1=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10017877
title: NMR data for 1-(2-furyl)-3-hydroxybutan-1-one , 1-butanone, 1-(2-furanyl)-3-hydroxy- , InChI=1S/C8H10O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,6,9H,5H2,1H3 (INChI), YVMYHDRUZFRSBK-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,6,9H,5H2,1H3 (InChI with fixed H layer), O=C(c1occc1)CC(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018487
title: NMR data for N-[1,4-diacetyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]acetamide , acetamide, N-[1,4-diacetyl-4,5-dihydro-5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]- , InChI=1S/C15H18N4O4/c1-9(20)16-15-17-19(11(3)22)14(18(15)10(2)21)12-5-7-13(23-4)8-6-12/h5-8,14H,1-4H3,(H,16,17,20) (INChI), HOWVEPLJZLOEMH-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18N4O4/c1-9(20)16-15-17-19(11(3)22)14(18(15)10(2)21)12-5-7-13(23-4)8-6-12/h5-8,14H,1-4H3,(H,16,17,20)/f/h16H (InChI with fixed H layer), O=C(NC1=NN(C(=O)C)C(c2ccc(OC)cc2)N1C(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019314
title: NMR data for ethyl 1-allyl-2-oxocyclododecanecarboxylate , cyclododecanecarboxylic acid, 2-oxo-1-(2-propenyl)-, ethyl ester , InChI=1S/C18H30O3/c1-3-14-18(17(20)21-4-2)15-12-10-8-6-5-7-9-11-13-16(18)19/h3H,1,4-15H2,2H3 (INChI), UZXFUPABIFBATP-UHFFFAOYSA-N (InChI Key), InChI=1/C18H30O3/c1-3-14-18(17(20)21-4-2)15-12-10-8-6-5-7-9-11-13-16(18)19/h3H,1,4-15H2,2H3 (InChI with fixed H layer), O=C(OCC)C1(C(=O)CCCCCCCCCC1)CC=C (SMILES)
DOI: 10.6084/m9.figshare.14346680
title: SIPs of substations for IEEE standard systems

description: SIPs of substations for IEEE standard systems
DOI: 10.18716/nmrshiftdb2/10008792
title: NMR data for ethyl 2-cyano-3-(4-methoxyphenyl)acrylate , 2-propenoic acid, 2-cyano-3-(4-methoxyphenyl)-, ethyl ester , InChI=1S/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-4-6-12(16-2)7-5-10/h4-8H,3H2,1-2H3/b11-8- (INChI), KJKGDEVERRGVFA-FLIBITNWSA-N (InChI Key), InChI=1/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-4-6-12(16-2)7-5-10/h4-8H,3H2,1-2H3/b11-8- (InChI with fixed H layer), N#CC(=Cc1ccc(OC)cc1)C(=O)OCC (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C(=C([H])C1=C([H])C([H])=C(C([H])=C1[H])OC([H])([H])[H])C#N (chiral SMILES)
DOI: 10.6084/m9.figshare.14346680.v2
title: SIPs of substations for IEEE standard systems

description: SIPs of substations for IEEE standard systems
DOI: 10.18716/nmrshiftdb2/10018221
title: NMR data for diethyl [(2-acetyl-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-yl)methyl]phosphonate , phosphonic acid, [(2-acetyl-2,3-dihydrothiazolo[3,2-a]benzimidazol-3-yl)methyl]-, diethyl ester , InChI=1S/C16H21N2O4PS/c1-4-21-23(20,22-5-2)10-14-15(11(3)19)24-16-17-12-8-6-7-9-13(12)18(14)16/h6-9,14-15H,4-5,10H2,1-3H3 (INChI), SBUJNLOXRRZDSZ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H21N2O4PS/c1-4-21-23(20,22-5-2)10-14-15(11(3)19)24-16-17-12-8-6-7-9-13(12)18(14)16/h6-9,14-15H,4-5,10H2,1-3H3 (InChI with fixed H layer), O=C(C)C1Sc2nc3ccccc3n2C1CP(=O)(OCC)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023497
title: NMR data for 1-methyl-3,4-dihydronaphthalen-2(1H)-one , 2(1H)-naphthalenone, 3,4-dihydro-1-methyl- , InChI=1S/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3 (INChI), VGZQKUJGVYFKBP-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3 (InChI with fixed H layer), O=C1CCc2ccccc2C1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022031
title: NMR data for 5-acetyl-4,5,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3(2H,3aH)-dione , pyrrolo[3,4-b]carbazole-1,3(2H,3aH)-dione, 5-acetyl-4,5,10,10a-tetrahydro- , InChI=1S/C16H14N2O3/c1-8(19)18-13-5-3-2-4-9(13)10-6-11-12(7-14(10)18)16(21)17-15(11)20/h2-5,11-12H,6-7H2,1H3,(H,17,20,21) (INChI), NELSLDUIABYLMB-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14N2O3/c1-8(19)18-13-5-3-2-4-9(13)10-6-11-12(7-14(10)18)16(21)17-15(11)20/h2-5,11-12H,6-7H2,1H3,(H,17,20,21)/f/h17H (InChI with fixed H layer), O=C1NC(=O)C2Cc3c(c4ccccc4n3C(=O)C)CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022212
title: NMR data for 14-chloro-11,13-dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione , 2H-3-benzoxacyclododecin-2,10(1H)-dione, 14-chloro-4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl- , InChI=1S/C16H19ClO5/c1-9-5-3-2-4-6-11(18)15-10(7-14(21)22-9)16(17)13(20)8-12(15)19/h8-9,19-20H,2-7H2,1H3 (INChI), QRGUSWWNKGQCDZ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H19ClO5/c1-9-5-3-2-4-6-11(18)15-10(7-14(21)22-9)16(17)13(20)8-12(15)19/h8-9,19-20H,2-7H2,1H3 (InChI with fixed H layer), O=C1OC(C)CCCCCC(=O)c2c(O)cc(O)c(Cl)c2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018200
title: NMR data for 2,2-dimethyltetrahydro-4,7-methano-1,3-benzodioxol-5(4H)-one , 4,7-methano-1,3-benzodioxol-5(4H)-one, tetrahydro-2,2-dimethyl- , InChI=1S/C10H14O3/c1-10(2)12-8-5-3-6(7(11)4-5)9(8)13-10/h5-6,8-9H,3-4H2,1-2H3 (INChI), XLJUISVQRGAJSM-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O3/c1-10(2)12-8-5-3-6(7(11)4-5)9(8)13-10/h5-6,8-9H,3-4H2,1-2H3 (InChI with fixed H layer), O=C1CC2CC1C3OC(OC32)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021996
title: NMR data for 4-[(E)-2-(4-{(E)-2-[4-((E)-2-{4-[bis(2-hexyloctyl)amino]phenyl}vinyl)phenyl]vinyl}phenyl)vinyl]benzonitrile , benzonitrile, 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(2-hexyloctyl)amino]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]- , InChI=1S/C59H80N2/c1-5-9-13-17-21-57(22-18-14-10-6-2)48-61(49-58(23-19-15-11-7-3)24-20-16-12-8-4)59-45-43-55(44-46-59)38-37-53-33-31-51(32-34-53)26-25-50-27-29-52(30-28-50)35-36-54-39-41-56(47-60)42-40-54/h25-46,57-58H,5-24,48-49H2,1-4H3/b26-25+,36-35+,38-37+ (INChI), CBUKWRASRKZREW-CSBYKBJNSA-N (InChI Key), InChI=1/C59H80N2/c1-5-9-13-17-21-57(22-18-14-10-6-2)48-61(49-58(23-19-15-11-7-3)24-20-16-12-8-4)59-45-43-55(44-46-59)38-37-53-33-31-51(32-34-53)26-25-50-27-29-52(30-28-50)35-36-54-39-41-56(47-60)42-40-54/h25-46,57-58H,5-24,48-49H2,1-4H3/b26-25+,36-35+,38-37+ (InChI with fixed H layer), N#Cc1ccc(cc1)C=Cc2ccc(cc2)C=Cc3ccc(cc3)C=Cc4ccc(cc4)N(CC(CCCCCC)CCCCCC)CC(CCCCCC)CCCCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])N(C([H])([H])C([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C([H])C2=C([H])C([H])=C(C([H])=C([H])C3=C([H])C([H])=C(C([H])=C3[H])C([H])=C([H])C4=C([H])C([H])=C(C([H])=C4[H])C#N)C([H])=C2[H])C([H])=C1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016124
title: NMR data for 6-oxabicyclo[3.1.0]hexane , 6-oxabicyclo[3.1.0]hexane , InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2 (INChI), GJEZBVHHZQAEDB-UHFFFAOYSA-N (InChI Key), InChI=1/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2 (InChI with fixed H layer), O1C2CCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022461
title: NMR data for 4-methoxybenzyl 7-hydroxyoctanoate , octanoic acid, 7-hydroxy-, (4-methoxyphenyl)methyl ester , InChI=1S/C16H24O4/c1-13(17)6-4-3-5-7-16(18)20-12-14-8-10-15(19-2)11-9-14/h8-11,13,17H,3-7,12H2,1-2H3 (INChI), LNQBDACZEZWVBQ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H24O4/c1-13(17)6-4-3-5-7-16(18)20-12-14-8-10-15(19-2)11-9-14/h8-11,13,17H,3-7,12H2,1-2H3 (InChI with fixed H layer), O=C(OCc1ccc(OC)cc1)CCCCCC(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018693
title: NMR data for 2'-oxo-1',2'-dihydrospiro[cyclohex-4-ene-1,3'-indole]-2-carboxylic acid , spiro[cyclohex-4-ene-1,3'-[3H]indole]-2-carboxylic acid, 1',2'-dihydro-2'-oxo- , InChI=1S/C14H13NO3/c16-12(17)10-6-3-4-8-14(10)9-5-1-2-7-11(9)15-13(14)18/h1-5,7,10H,6,8H2,(H,15,18)(H,16,17) (INChI), UHOLOZLYWJDYLN-UHFFFAOYSA-N (InChI Key), InChI=1/C14H13NO3/c16-12(17)10-6-3-4-8-14(10)9-5-1-2-7-11(9)15-13(14)18/h1-5,7,10H,6,8H2,(H,15,18)(H,16,17)/f/h15-16H (InChI with fixed H layer), O=C(O)C1CC=CCC21C(=O)Nc3ccccc32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018026
title: NMR data for 2,2-dimethyl-1-(10-methyl-10H-phenothiazin-3-yl)propan-1-ol , 10H-phenothiazine-3-methanol, alpha-(1,1-dimethylethyl)-10-methyl- , InChI=1S/C18H21NOS/c1-18(2,3)17(20)12-9-10-14-16(11-12)21-15-8-6-5-7-13(15)19(14)4/h5-11,17,20H,1-4H3 (INChI), GWKJXTBQZMAVFK-UHFFFAOYSA-N (InChI Key), InChI=1/C18H21NOS/c1-18(2,3)17(20)12-9-10-14-16(11-12)21-15-8-6-5-7-13(15)19(14)4/h5-11,17,20H,1-4H3 (InChI with fixed H layer), OC(c1ccc2c(Sc3ccccc3N2C)c1)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022835
title: NMR data for methyl N~6~-[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]lysinate , lysine, N~6~-[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]-, methyl ester , InChI=1S/C12H17Br2N3O3/c1-20-12(19)8(15)4-2-3-5-16-11(18)9-6-7(13)10(14)17-9/h6,8,17H,2-5,15H2,1H3,(H,16,18) (INChI), DQELHWKGKAUPRY-UHFFFAOYSA-N (InChI Key), InChI=1/C12H17Br2N3O3/c1-20-12(19)8(15)4-2-3-5-16-11(18)9-6-7(13)10(14)17-9/h6,8,17H,2-5,15H2,1H3,(H,16,18)/f/h16H (InChI with fixed H layer), O=C(NCCCCC(N)C(=O)OC)c1cc(Br)c(Br)[nH]1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022766
title: NMR data for tert-butyl N-[(2E)-3-(4-nitrophenyl)prop-2-en-1-yl]valinate , valine, N-[(2E)-3-(4-nitrophenyl)-2-propenyl]-, 1,1-dimethylethyl ester , InChI=1S/C18H26N2O4/c1-13(2)16(17(21)24-18(3,4)5)19-12-6-7-14-8-10-15(11-9-14)20(22)23/h6-11,13,16,19H,12H2,1-5H3/b7-6+ (INChI), BEQDAYGTNUQKEW-VOTSOKGWSA-N (InChI Key), InChI=1/C18H26N2O4/c1-13(2)16(17(21)24-18(3,4)5)19-12-6-7-14-8-10-15(11-9-14)20(22)23/h6-11,13,16,19H,12H2,1-5H3/b7-6+ (InChI with fixed H layer), O=C(OC(C)(C)C)C(NCC=Cc1ccc(cc1)[N+](=O)[O-])C(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C([H])([H])C([H])=C([H])C1=C([H])C([H])=C(C([H])=C1[H])[N+](=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016949
title: NMR data for 2-aminobutan-1-ol , 1-butanol, 2-amino- , InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3 (INChI), JCBPETKZIGVZRE-UHFFFAOYSA-N (InChI Key), InChI=1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3 (InChI with fixed H layer), OCC(N)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017973
title: NMR data for tert-butyl 2-{[bis(trimethylsilyl)amino]methyl}cycloprop-2-ene-1-carboxylate , 2-cyclopropene-1-carboxylic acid, 2-[[bis(trimethylsilyl)amino]methyl]-, 1,1-dimethylethyl ester , InChI=1S/C15H31NO2Si2/c1-15(2,3)18-14(17)13-10-12(13)11-16(19(4,5)6)20(7,8)9/h10,13H,11H2,1-9H3 (INChI), SDNWMYIPMZCGID-UHFFFAOYSA-N (InChI Key), InChI=1/C15H31NO2Si2/c1-15(2,3)18-14(17)13-10-12(13)11-16(19(4,5)6)20(7,8)9/h10,13H,11H2,1-9H3 (InChI with fixed H layer), O=C(OC(C)(C)C)C1C=C1CN([Si](C)(C)C)[Si](C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018604
title: NMR data for 5-acetyl-N,N-dimethyl-4a,5-dihydro[1,3,4]thiadiazino[6,5-b]indol-3-amine , [1,3,4]thiadiazino[6,5-b]indol-3-amine, 5-acetyl-4a,5-dihydro-N,N-dimethyl- , InChI=1S/C13H14N4OS/c1-8(18)17-10-7-5-4-6-9(10)11-12(17)19-13(15-14-11)16(2)3/h4-7,12H,1-3H3 (INChI), PTFUMXCUPXYNJH-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14N4OS/c1-8(18)17-10-7-5-4-6-9(10)11-12(17)19-13(15-14-11)16(2)3/h4-7,12H,1-3H3 (InChI with fixed H layer), O=C(N1c2ccccc2C3=NN=C(SC31)N(C)C)C (SMILES)