cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10023265
title: NMR data for 3-methyl-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-methyl- , InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) (INChI), BBZCPUCZKLTAJQ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/f/h10H (InChI with fixed H layer), O=C1Nc2ccccc2C1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017918
title: NMR data for 4-[2-(4-acetyl-2-nitrophenyl)ethoxy]-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid (non-preferred name) , aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-[2-(4-acetyl-2-nitrophenyl)ethyl] ester , InChI=1S/C19H24N2O9/c1-11(22)13-6-5-12(15(9-13)21(27)28)7-8-29-16(23)10-14(17(24)25)20-18(26)30-19(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3,(H,20,26)(H,24,25) (INChI), QNFRAALIGPBMJP-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24N2O9/c1-11(22)13-6-5-12(15(9-13)21(27)28)7-8-29-16(23)10-14(17(24)25)20-18(26)30-19(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3,(H,20,26)(H,24,25)/f/h20,24H (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)OCCc1ccc(cc1[N+](=O)[O-])C(=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019369
title: NMR data for 2-isopropenyl-2-methylspiro[cyclopropane-1,5'-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridine] (non-preferred name) , InChI=1S/C17H16N2/c1-11(2)16(3)10-17(16)12-6-4-8-18-14(12)15-13(17)7-5-9-19-15/h4-9H,1,10H2,2-3H3 (INChI), XKUCYFAXSLKSQD-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16N2/c1-11(2)16(3)10-17(16)12-6-4-8-18-14(12)15-13(17)7-5-9-19-15/h4-9H,1,10H2,2-3H3 (InChI with fixed H layer), n1cccc2c1-c3ncccc3C24CC4(C(=C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017621
title: NMR data for chelidonine , [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl- , InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 (INChI), GHKISGDRQRSCII-UHFFFAOYSA-N (InChI Key), InChI=1/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 (InChI with fixed H layer), OC1Cc2cc3OCOc3cc2C4N(C)Cc5c6OCOc6ccc5C14 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017728
title: NMR data for 5-hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy- , InChI=1S/C18H18O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-6,8,11,19-20H,7,9H2,1-2H3 (INChI), GMCVGMAGOGOINY-UHFFFAOYSA-N (InChI Key), InChI=1/C18H18O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-6,8,11,19-20H,7,9H2,1-2H3 (InChI with fixed H layer), O=C1c2c(O)cc(OC)c(OC)c2OCC1Cc3ccc(O)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017659
title: NMR data for 6,8-dimethyl-8,9-didehydroergoline , ergoline, 8,9-didehydro-6,8-dimethyl- , InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 (INChI), XJOOMMHNYOJWCZ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 (InChI with fixed H layer), c1cc2[nH]cc3c2c(c1)C4C=C(C)CN(C)C4C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021999
title: NMR data for 2,7-dimethyl-3,7-dihydro-2H-[1,2]thiazino[6,5,4-cd]indole 1,1-dioxide , 2H-1,2-thiazino[6,5,4-cd]indole, 3,7-dihydro-2,7-dimethyl-, 1,1-dioxide , InChI=1S/C11H12N2O2S/c1-12-7-10-11-8(4-3-5-9(11)12)6-13(2)16(10,14)15/h3-5,7H,6H2,1-2H3 (INChI), ZBTIEVRDSZAXGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12N2O2S/c1-12-7-10-11-8(4-3-5-9(11)12)6-13(2)16(10,14)15/h3-5,7H,6H2,1-2H3 (InChI with fixed H layer), O=S1(=O)c2cn(c3cccc(c32)CN1C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018343
title: NMR data for (2E,5E)-3-(acetyloxy)-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dien-7-yn-1-yl acetate , 2,6,10-dodecatrien-8-ynal, 4-(acetyloxy)-3-[(acetyloxy)methyl]-7,11-dimethyl-, (2E,6E)- , InChI=1S/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,10,13H2,1-5H3/b15-9+,18-11+ (INChI), ZNJRJRLDPRAASN-KIYPEOPRSA-N (InChI Key), InChI=1/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,10,13H2,1-5H3/b15-9+,18-11+ (InChI with fixed H layer), O=CC=C(COC(=O)C)C(OC(=O)C)CC=C(C#CC=C(C)C)C (SMILES), C([H])([H])([H])C(=C([H])C#CC(=C([H])C([H])([H])C([H])(C(=C([H])C([H])=O)C([H])([H])OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018558
title: NMR data for 1-butoxy-3-(pyridin-4-ylthio)propan-2-ol , 2-propanol, 1-butoxy-3-(4-pyridinylthio)- , InChI=1S/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-4-6-13-7-5-12/h4-7,11,14H,2-3,8-10H2,1H3 (INChI), HSTQJKHMAYVLNR-UHFFFAOYSA-N (InChI Key), InChI=1/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-4-6-13-7-5-12/h4-7,11,14H,2-3,8-10H2,1H3 (InChI with fixed H layer), OC(COCCCC)CSc1ccncc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018823
title: NMR data for 3-(methylthio)-5-nitro-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-(methylthio)-5-nitro- , InChI=1S/C9H8N2O3S/c1-15-8-6-4-5(11(13)14)2-3-7(6)10-9(8)12/h2-4,8H,1H3,(H,10,12) (INChI), PJHFXDUFTXOAMP-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N2O3S/c1-15-8-6-4-5(11(13)14)2-3-7(6)10-9(8)12/h2-4,8H,1H3,(H,10,12)/f/h10H (InChI with fixed H layer), O=C1Nc2ccc(cc2C1SC)[N+](=O)[O-] (SMILES)
DOI: 10.18716/nmrshiftdb2/10022934
title: NMR data for methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate , 4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylic acid, 2-acetyl-3,3-dimethyl-7-phenyl-, methyl ester , InChI=1S/C16H19NO5/c1-10(18)17-12-13(21-15(17,2)3)22-16(12,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3 (INChI), PBQAVYVPWMKBBL-UHFFFAOYSA-N (InChI Key), InChI=1/C16H19NO5/c1-10(18)17-12-13(21-15(17,2)3)22-16(12,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3 (InChI with fixed H layer), O=C(OC)C1(OC2OC(N(C(=O)C)C21)(C)C)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016110
title: NMR data for 1,2-oxathiane 2-oxide , 1,2-oxathiane, 2-oxide , InChI=1S/C4H8O2S/c5-7-4-2-1-3-6-7/h1-4H2 (INChI), HIBZGXWBEBBKKV-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8O2S/c5-7-4-2-1-3-6-7/h1-4H2 (InChI with fixed H layer), O=S1OCCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019007
title: NMR data for 2-methoxy-5-(4-methoxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione , pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 5,8,9,10-tetrahydro-2-methoxy-5-(4-methoxyphenyl)-8,8-dimethyl- , InChI=1S/C21H23N3O4/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26) (INChI), HUTWTXROVLQFOK-UHFFFAOYSA-N (InChI Key), InChI=1/C21H23N3O4/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26)/f/h22,24H (InChI with fixed H layer), O=C1NC(=NC=2NC3=C(C(=O)CC(C)(C)C3)C(c4ccc(OC)cc4)C12)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016315
title: NMR data for 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline , isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl- , InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 (INChI), KGPAYJZAMGEDIQ-UHFFFAOYSA-N (InChI Key), InChI=1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 (InChI with fixed H layer), O(c1ccc(cc1OC)CC2c3cc(OC)c(OC)cc3CCN2C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018635
title: NMR data for (2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,9,10-triol , 2,6,11-dodecatriene-1,9,10-triol, 2,6,10-trimethyl-, (2E,6E)- , InChI=1S/C15H26O3/c1-5-15(4,18)14(17)10-9-12(2)7-6-8-13(3)11-16/h5,8-9,14,16-18H,1,6-7,10-11H2,2-4H3/b12-9+,13-8+ (INChI), HQOMBCGUQWKTRC-GHEQENTPSA-N (InChI Key), InChI=1/C15H26O3/c1-5-15(4,18)14(17)10-9-12(2)7-6-8-13(3)11-16/h5,8-9,14,16-18H,1,6-7,10-11H2,2-4H3/b12-9+,13-8+ (InChI with fixed H layer), OCC(=CCCC(=CCC(O)C(O)(C=C)C)C)C (SMILES), C([H])([H])=C([H])C(C([H])([H])[H])(C([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021611
title: NMR data for 6,6-dimethylbicyclo[3.1.1]heptan-2-amine , bicyclo[3.1.1]heptan-2-amine, 6,6-dimethyl- , InChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3 (INChI), VFQYFRUGGATHGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3 (InChI with fixed H layer), NC1CCC2CC1C2(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018983
title: NMR data for isoquinoline-1-carbaldehyde oxime , 1-isoquinolinecarboxaldehyde, oxime , InChI=1S/C10H8N2O/c13-12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-7,13H/b12-7+ (INChI), BNNLCFGFOMODGF-KPKJPENVSA-N (InChI Key), InChI=1/C10H8N2O/c13-12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-7,13H/b12-7+ (InChI with fixed H layer), ON=Cc1nccc2ccccc12 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])C(=NC([H])=C2[H])C([H])=NO[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018584
title: NMR data for 2,5-dimethyl-2-(4-oxopentyl)cyclohept-4-en-1-one , 4-cyclohepten-1-one, 2,5-dimethyl-2-(4-oxopentyl)- , InChI=1S/C14H22O2/c1-11-6-7-13(16)14(3,10-8-11)9-4-5-12(2)15/h8H,4-7,9-10H2,1-3H3 (INChI), DRBXREDYHRWLLW-UHFFFAOYSA-N (InChI Key), InChI=1/C14H22O2/c1-11-6-7-13(16)14(3,10-8-11)9-4-5-12(2)15/h8H,4-7,9-10H2,1-3H3 (InChI with fixed H layer), O=C(C)CCCC1(C(=O)CCC(=CC1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019217
title: NMR data for 4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid , 1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid, 4,5-dihydroxy- , InChI=1S/C12H8N2O4/c15-10-6-4-7(12(17)18)14-8(6)5-2-1-3-13-9(5)11(10)16/h1-4,14-16H,(H,17,18) (INChI), MGOYSUURELNSSU-UHFFFAOYSA-N (InChI Key), InChI=1/C12H8N2O4/c15-10-6-4-7(12(17)18)14-8(6)5-2-1-3-13-9(5)11(10)16/h1-4,14-16H,(H,17,18)/f/h17H (InChI with fixed H layer), O=C(O)c1cc2c(O)c(O)c3ncccc3c2[nH]1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023059
title: NMR data for 3-(2,2,3,3-tetrafluorocyclobutyl)-4,5-dihydro-3H-pyrazole , 3H-pyrazole, 4,5-dihydro-3-(2,2,3,3-tetrafluorocyclobutyl)- , InChI=1S/C7H8F4N2/c8-6(9)3-4(7(6,10)11)5-1-2-12-13-5/h4-5H,1-3H2 (INChI), WNFWRYPBBORTJE-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8F4N2/c8-6(9)3-4(7(6,10)11)5-1-2-12-13-5/h4-5H,1-3H2 (InChI with fixed H layer), FC1(F)CC(C2N=NCC2)C1(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/10018222
title: NMR data for 9-[6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-9H-purin-6-amine , 9H-purin-6-amine, 9-[6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-4H-cyclopenta[d]-1,3-dioxol-4-yl]- , InChI=1S/C20H33N5O3Si/c1-19(2,3)29(6,7)26-9-12-8-13(16-15(12)27-20(4,5)28-16)25-11-24-14-17(21)22-10-23-18(14)25/h10-13,15-16H,8-9H2,1-7H3,(H2,21,22,23) (INChI), YIBHUUUOMIGUBU-UHFFFAOYSA-N (InChI Key), InChI=1/C20H33N5O3Si/c1-19(2,3)29(6,7)26-9-12-8-13(16-15(12)27-20(4,5)28-16)25-11-24-14-17(21)22-10-23-18(14)25/h10-13,15-16H,8-9H2,1-7H3,(H2,21,22,23)/f/h21H2 (InChI with fixed H layer), n1cnc2c(ncn2C3CC(CO[Si](C)(C)C(C)(C)C)C4OC(OC43)(C)C)c1N (SMILES)
DOI: 10.18716/nmrshiftdb2/10017696
title: NMR data for rel-(2R,4aR,6aR,7S,10R)-4a,6a,7,10-tetramethyltetracosahydrobenzo[4,5]pentaleno[2,1-a]phenanthren-2-ol , benzo[4,5]pentaleno[2,1-a]phenanthren-2-ol, tetracosahydro-4a,6a,7,10-tetramethyl-, (2S,4aS,6aS,7R,10S)- , InChI=1S/C28H46O/c1-16-5-7-20-17(2)26-23(22(20)13-16)15-25-21-8-6-18-14-19(29)9-11-27(18,3)24(21)10-12-28(25,26)4/h16-26,29H,5-15H2,1-4H3/t16-,17+,18?,19-,20?,21?,22?,23?,24?,25?,26?,27-,28-/m0/s1 (INChI), WEEUTMUCSOUCQM-VWWBQPLCSA-N (InChI Key), InChI=1/C28H46O/c1-16-5-7-20-17(2)26-23(22(20)13-16)15-25-21-8-6-18-14-19(29)9-11-27(18,3)24(21)10-12-28(25,26)4/h16-26,29H,5-15H2,1-4H3/t16-,17+,18?,19-,20?,21?,22?,23?,24?,25?,26?,27-,28-/m0/s1 (InChI with fixed H layer), OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5C6CC(C)CCC6C(C)C54)C1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C3([H])C([H])(C([H])([H])C4([H])C5([H])C([H])([H])C([H])([H])C6([H])C([H])([H])C([H])(C([H])([H])C([H])([H])C6(C([H])([H])[H])C5([H])C([H])([H])C([H])([H])C43C([H])([H])[H])O[H])C2([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019394
title: NMR data for 7-amino-5-(4-chlorophenyl)-2-(methylthio)-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile , pyrido[2,3-d]pyrimidine-6-carbonitrile, 7-amino-5-(4-chlorophenyl)-3,4,5,8-tetrahydro-2-(methylthio)-4-oxo- , InChI=1S/C15H12ClN5OS/c1-23-15-20-13-11(14(22)21-15)10(9(6-17)12(18)19-13)7-2-4-8(16)5-3-7/h2-5,10H,18H2,1H3,(H2,19,20,21,22) (INChI), HSECVGUAJKCHOV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H12ClN5OS/c1-23-15-20-13-11(14(22)21-15)10(9(6-17)12(18)19-13)7-2-4-8(16)5-3-7/h2-5,10H,18H2,1H3,(H2,19,20,21,22)/f/h19,21H (InChI with fixed H layer), N#CC1=C(N)NC=2N=C(SC)NC(=O)C2C1c3ccc(Cl)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022028
title: NMR data for allyl N~2~-[(benzyloxy)carbonyl]asparaginylalaninate , alanine, N~2~-[(phenylmethoxy)carbonyl]asparaginyl-, 2-propenyl ester , InChI=1S/C18H23N3O6/c1-3-9-26-17(24)12(2)20-16(23)14(10-15(19)22)21-18(25)27-11-13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3,(H2,19,22)(H,20,23)(H,21,25) (INChI), YYSKXCQOZCLJDI-UHFFFAOYSA-N (InChI Key), InChI=1/C18H23N3O6/c1-3-9-26-17(24)12(2)20-16(23)14(10-15(19)22)21-18(25)27-11-13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3,(H2,19,22)(H,20,23)(H,21,25)/f/h20-21H,19H2 (InChI with fixed H layer), O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)OCC=C)C)CC(=O)N (SMILES)
DOI: 10.18716/nmrshiftdb2/10017598
title: NMR data for 5-isopropenyl-2-methylcyclohex-2-en-1-ol , 2-cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)- , InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 (INChI), BAVONGHXFVOKBV-UHFFFAOYSA-N (InChI Key), InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 (InChI with fixed H layer), OC1C(=CCC(C(=C)C)C1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018224
title: NMR data for 9-[6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloro-9H-purine , 9H-purine, 6-chloro-9-[6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-4H-cyclopenta[d]-1,3-dioxol-4-yl]- , InChI=1S/C20H31ClN4O3Si/c1-19(2,3)29(6,7)26-9-12-8-13(16-15(12)27-20(4,5)28-16)25-11-24-14-17(21)22-10-23-18(14)25/h10-13,15-16H,8-9H2,1-7H3 (INChI), XRMVQUCDJMWZSY-UHFFFAOYSA-N (InChI Key), InChI=1/C20H31ClN4O3Si/c1-19(2,3)29(6,7)26-9-12-8-13(16-15(12)27-20(4,5)28-16)25-11-24-14-17(21)22-10-23-18(14)25/h10-13,15-16H,8-9H2,1-7H3 (InChI with fixed H layer), Clc1ncnc2c1ncn2C3CC(CO[Si](C)(C)C(C)(C)C)C4OC(OC43)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018448
title: NMR data for 1-[9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2-oxo-1,7-dioxaspiro[4.4]non-8-yl]pyrimidine-2,4(1H,3H)-dione , 2,4(1H,3H)-pyrimidinedione, 1-[9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2-oxo-1,7-dioxaspiro[4.4]non-8-yl]- , InChI=1S/C24H42N2O7Si2/c1-22(2,3)34(7,8)30-15-16-24(13-11-18(28)32-24)19(33-35(9,10)23(4,5)6)20(31-16)26-14-12-17(27)25-21(26)29/h12,14,16,19-20H,11,13,15H2,1-10H3,(H,25,27,29) (INChI), SFXSVUZDBGIWMV-UHFFFAOYSA-N (InChI Key), InChI=1/C24H42N2O7Si2/c1-22(2,3)34(7,8)30-15-16-24(13-11-18(28)32-24)19(33-35(9,10)23(4,5)6)20(31-16)26-14-12-17(27)25-21(26)29/h12,14,16,19-20H,11,13,15H2,1-10H3,(H,25,27,29)/f/h25H (InChI with fixed H layer), O=C1C=CN(C(=O)N1)C2OC(CO[Si](C)(C)C(C)(C)C)C3(OC(=O)CC3)C2O[Si](C)(C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017630
title: NMR data for 2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline , 1H,5H-benzo[ij]quinolizine, 2,3,6,7-tetrahydro- , InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2 (INChI), DZFWNZJKBJOGFQ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2 (InChI with fixed H layer), c1cc2c3c(c1)CCCN3CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017732
title: NMR data for 7,9,11-trihydroxy-2-methyl-3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione , 2,6-epoxy-2H-anthra[2,3-b]oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl- , InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3 (INChI), RYFFZJHGQCKWMV-UHFFFAOYSA-N (InChI Key), InChI=1/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3 (InChI with fixed H layer), O=C1c2cc(O)cc(O)c2C(=O)c3c(O)c4c(OC5(OC4CCC5)C)cc13 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018609
title: NMR data for 1-isopropyl-5-methyl-2-oxabicyclo[2.2.2]oct-5-ene , 2-oxabicyclo[2.2.2]oct-5-ene, 5-methyl-1-(1-methylethyl)- , InChI=1S/C11H18O/c1-8(2)11-5-4-10(7-12-11)9(3)6-11/h6,8,10H,4-5,7H2,1-3H3 (INChI), ZBRQOGJMKMVNGK-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O/c1-8(2)11-5-4-10(7-12-11)9(3)6-11/h6,8,10H,4-5,7H2,1-3H3 (InChI with fixed H layer), O1CC2C(=CC1(CC2)C(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017675
title: NMR data for 5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohex-2-ene-1,7'-cyclopenta[ij]isoquinolin]-4-one , spiro[cyclohex-2-ene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl- , InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3 (INChI), WTVDRHSULHNSJV-UHFFFAOYSA-N (InChI Key), InChI=1/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3 (InChI with fixed H layer), O=C1C=CC2(c3c(OC)c(OC)cc4c3C(N(C)CC4)C2)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023001
title: NMR data for 1-[5-phenyl-5-(piperidin-1-ylcarbonyl)pyrrolidin-3-yl]ethanone , piperidine, 1-[(4-acetyl-2-phenyl-2-pyrrolidinyl)carbonyl]- , InChI=1S/C18H24N2O2/c1-14(21)15-12-18(19-13-15,16-8-4-2-5-9-16)17(22)20-10-6-3-7-11-20/h2,4-5,8-9,15,19H,3,6-7,10-13H2,1H3 (INChI), IMQYGOWYJDLESW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H24N2O2/c1-14(21)15-12-18(19-13-15,16-8-4-2-5-9-16)17(22)20-10-6-3-7-11-20/h2,4-5,8-9,15,19H,3,6-7,10-13H2,1H3 (InChI with fixed H layer), O=C(C)C1CNC(c2ccccc2)(C(=O)N3CCCCC3)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017608
title: NMR data for 6-(acetyloxy)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate , propanoic acid, 2-methyl-, 6-(acetyloxy)-4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethyl-9-oxonaphtho[2,3-b]furan-4-yl ester , InChI=1S/C21H28O6/c1-10(2)20(24)27-19-16-11(3)9-25-18(16)17(23)14-7-8-15(26-13(5)22)12(4)21(14,19)6/h9-10,12,14-15,19H,7-8H2,1-6H3 (INChI), IJCGYKJLAZFDNU-UHFFFAOYSA-N (InChI Key), InChI=1/C21H28O6/c1-10(2)20(24)27-19-16-11(3)9-25-18(16)17(23)14-7-8-15(26-13(5)22)12(4)21(14,19)6/h9-10,12,14-15,19H,7-8H2,1-6H3 (InChI with fixed H layer), O=C(OC1CCC2C(=O)c3occ(c3C(OC(=O)C(C)C)C2(C)C1C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022991
title: NMR data for rel-(2R,6S)-6-{[amino(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylato, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, ion(1-), (2S,6R)- , InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9?,10-,11+,14?/m1/s1 (INChI), AVKUERGKIZMTKX-PYUIQPRZSA-M (InChI Key), InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9?,10-,11+,14?/m1/s1/fC16H18N3O4S/h18H/q-1 (InChI with fixed H layer), O=C([O-])C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C (SMILES), C([H])([H])([H])C1(C([H])([H])[H])C([H])(C(=O)[O-])N2C(=O)C([H])(C2([H])S1)N([H])C(=O)C([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016410
title: NMR data for tricyclo[4.3.1.1~3,8~]undecane , tricyclo[4.3.1.1~3,8~]undecane , InChI=1S/C11H18/c1-2-9-5-10-3-8(1)4-11(6-9)7-10/h8-11H,1-7H2 (INChI), LFWQUGCYGMCTQW-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18/c1-2-9-5-10-3-8(1)4-11(6-9)7-10/h8-11H,1-7H2 (InChI with fixed H layer), C1CC2CC3CC1CC(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017788
title: NMR data for cyclopenta[fg]acenaphthylene , cyclopent[fg]acenaphthylene , InChI=1S/C14H8/c1-2-10-7-8-12-4-3-11-6-5-9(1)13(10)14(11)12/h1-8H (INChI), SFPDOMBOFWSXDM-UHFFFAOYSA-N (InChI Key), InChI=1/C14H8/c1-2-10-7-8-12-4-3-11-6-5-9(1)13(10)14(11)12/h1-8H (InChI with fixed H layer), c1cc2C=Cc3ccc4C=Cc1c4c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017812
title: NMR data for tricyclo[4.2.2.0~2,5~]deca-3,9-diene-7,7,8,8-tetracarbonitrile , tricyclo[4.2.2.0~2,5~]deca-3,9-diene-7,7,8,8-tetracarbonitrile , InChI=1S/C14H8N4/c15-5-13(6-16)11-3-4-12(10-2-1-9(10)11)14(13,7-17)8-18/h1-4,9-12H (INChI), NGVJJZFVLLHKEQ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H8N4/c15-5-13(6-16)11-3-4-12(10-2-1-9(10)11)14(13,7-17)8-18/h1-4,9-12H (InChI with fixed H layer), N#CC1(C#N)C2C=CC(C3C=CC32)C1(C#N)C#N (SMILES)
DOI: 10.18716/nmrshiftdb2/10018243
title: NMR data for 10,11-dimethoxy-8H-benzo[g][1,3]benzodioxolo[6,5,4-de]quinolin-8-one , 8H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 10,11-dimethoxy- , InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3 (INChI), NEQVOBXBOFZEMR-UHFFFAOYSA-N (InChI Key), InChI=1/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3 (InChI with fixed H layer), O=C1c2nccc3cc4OCOc4c(-c5cc(OC)c(OC)cc15)c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017854
title: NMR data for tert-butyl (1-cyanoethyl)carbamate , carbamic acid, (1-cyanoethyl)-, 1,1-dimethylethyl ester , InChI=1S/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11) (INChI), RPKPFOKNXKRFTD-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)/f/h10H (InChI with fixed H layer), N#CC(NC(=O)OC(C)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017836
title: NMR data for 5-amino-N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-N-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-1-carbothiohydrazide , 1H-1,2,4-triazole-1-carbothioic acid, 5-amino-3-(4-morpholinyl)-, 2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-1-methylhydrazide , InChI=1S/C16H21N7O3S/c1-21(18-10-11-3-4-12(24)13(9-11)25-2)16(27)23-14(17)19-15(20-23)22-5-7-26-8-6-22/h3-4,9-10,24H,5-8H2,1-2H3,(H2,17,19,20)/b18-10+ (INChI), FZDFHJHNSLMPLY-VCHYOVAHSA-N (InChI Key), InChI=1/C16H21N7O3S/c1-21(18-10-11-3-4-12(24)13(9-11)25-2)16(27)23-14(17)19-15(20-23)22-5-7-26-8-6-22/h3-4,9-10,24H,5-8H2,1-2H3,(H2,17,19,20)/b18-10+/f/h17H2 (InChI with fixed H layer), S=C(N1N=C(N=C1N)N2CCOCC2)N(N=Cc3ccc(O)c(OC)c3)C (SMILES), C([H])([H])([H])N(C(=S)N1C(=NC(=N1)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])[H])N=C([H])C3=C([H])C([H])=C(C(=C3[H])OC([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017855
title: NMR data for benzyl 2-{[(cyclopentyloxy)carbonyl]amino}propane(dithioate) , propane(dithioic) acid, 2-[[(cyclopentyloxy)carbonyl]amino]-, phenylmethyl ester , InChI=1S/C16H21NO2S2/c1-12(17-16(18)19-14-9-5-6-10-14)15(20)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,17,18) (INChI), DPHKGDGJCZHWEL-UHFFFAOYSA-N (InChI Key), InChI=1/C16H21NO2S2/c1-12(17-16(18)19-14-9-5-6-10-14)15(20)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,17,18)/f/h17H (InChI with fixed H layer), O=C(OC1CCCC1)NC(C(=S)SCc2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016317
title: NMR data for 4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione , cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy- , InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 (INChI), OQIQSTLJSLGHID-UHFFFAOYSA-N (InChI Key), InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 (InChI with fixed H layer), O=C1Oc2c(c(OC)cc3OC4OC=CC4c32)C5=C1C(=O)CC5 (SMILES)