cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/90278
title: NMR data for InChI=1S/C16H20O4/c1-11(5-9-15(19)16(2,3)20)4-6-12-10-13(17)7-8-14(12)18/h7-8,10,15,17-20H,1,5,9H2,2-3H3 (INChI), FIMMZGJQNJGWLT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H20O4/c1-11(5-9-15(19)16(2,3)20)4-6-12-10-13(17)7-8-14(12)18/h7-8,10,15,17-20H,1,5,9H2,2-3H3 (InChI with fixed H layer), Oc1ccc(O)c(C#CC(=C)CCC(O)C(O)(C)C)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90279
title: NMR data for InChI=1S/C13H20O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h9-10,14H,2-8H2,1H3/t9-,10+/m0/s1 (INChI), NHJHIAVQRXJFHP-VHSXEESVSA-N (InChI Key), InChI=1/C13H20O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h9-10,14H,2-8H2,1H3/t9-,10+/m0/s1 (InChI with fixed H layer), O=C1OC(CCCC)CC2C1=C(O)CCC2 (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C(=C2C(=O)O1)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90280
title: NMR data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
DOI: 10.18716/nmrshiftdb2/90281
title: NMR data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanylpyrimidin-4-one
DOI: 10.18716/nmrshiftdb2/90282
title: NMR data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylsulfanyl-5-methoxypyrimidin-4-one
DOI: 10.18716/nmrshiftdb2/90283
title: NMR data for 2-ethylsulfanyl-5-methyl-1H-pyrimidin-6-one
DOI: 10.18716/nmrshiftdb2/90284
title: NMR data for 1-(4-methylphenyl)pyrrolidine
DOI: 10.18716/nmrshiftdb2/90288
title: NMR data for InChI=1S/C9H13ClO4/c1-4-5-8(10)7(11)6-14-9(8,12-2)13-3/h4H,1,5-6H2,2-3H3 (INChI), ZZKHMCBRAUEBPY-UHFFFAOYSA-N (InChI Key), InChI=1/C9H13ClO4/c1-4-5-8(10)7(11)6-14-9(8,12-2)13-3/h4H,1,5-6H2,2-3H3 (InChI with fixed H layer), O=C1COC(OC)(OC)C1(Cl)CC=C (SMILES)
DOI: 10.18716/nmrshiftdb2/90289
title: NMR data for InChI=1S/C9H16O2S/c1-8(12(10)11-5)6-7-9(2,3)4/h7H,1-5H3 (INChI), JMXQPRQMUXIZCK-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16O2S/c1-8(12(10)11-5)6-7-9(2,3)4/h7H,1-5H3 (InChI with fixed H layer), O=S(OC)C(=C=CC(C)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90287
title: NMR data for [2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl] thiohypochlorite
DOI: 10.18716/nmrshiftdb2/90285
title: NMR data for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
DOI: 10.18716/nmrshiftdb2/90286
title: NMR data for InChI=1S/C11H12BrN5O3/c12-5-1-7(14-3-5)9(19)15-4-6(18)2-8-10(20)17-11(13)16-8/h1-3,6,14,18H,4H2,(H,15,19)(H3,13,16,17,20)/b8-2- (INChI), DGOLYPALKIXHIE-WAPJZHGLSA-N (InChI Key), InChI=1/C11H12BrN5O3/c12-5-1-7(14-3-5)9(19)15-4-6(18)2-8-10(20)17-11(13)16-8/h1-3,6,14,18H,4H2,(H,15,19)(H3,13,16,17,20)/b8-2-/f/h13,15-17H/b8-2-,13-11? (InChI with fixed H layer), O=C1NC(=N)NC1=CC(O)CNC(=O)c2cc(Br)c[nH]2 (SMILES), C1([H])=C(C(=O)N([H])C([H])([H])C([H])(C([H])=C2C(=O)N([H])C(=N[H])N2[H])O[H])N([H])C([H])=C1Br (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90290
title: NMR data for methyl 5-methylhexa-2,3-dienoate
DOI: 10.18716/nmrshiftdb2/90291
title: NMR data for InChI=1S/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h5,9-10H,4,6-7H2,1-3H3 (INChI), HGRLFKVARIMZRT-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h5,9-10H,4,6-7H2,1-3H3 (InChI with fixed H layer), O1CC2C(=CCCC2C1(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90292
title: NMR data for InChI=1S/C12H20O/c1-8-6-5-7-10-11(8)9(2)13-12(10,3)4/h9-10H,5-7H2,1-4H3 (INChI), MCVMKZVNLMOGBQ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H20O/c1-8-6-5-7-10-11(8)9(2)13-12(10,3)4/h9-10H,5-7H2,1-4H3 (InChI with fixed H layer), O1C(C2=C(C)CCCC2C1(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90293
title: NMR data for InChI=1S/C13H22O/c1-9-7-6-8-10-11(9)13(4,5)14-12(10,2)3/h10H,6-8H2,1-5H3 (INChI), LHXUMLQIUSKSOQ-UHFFFAOYSA-N (InChI Key), InChI=1/C13H22O/c1-9-7-6-8-10-11(9)13(4,5)14-12(10,2)3/h10H,6-8H2,1-5H3 (InChI with fixed H layer), O1C(C2=C(C)CCCC2C1(C)C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90294
title: NMR data for 3-methylideneoxonan-2-one
DOI: 10.18716/nmrshiftdb2/90295
title: NMR data for InChI=1S/C10H16O2/c1-9-7-5-3-2-4-6-8-10(11)12-9/h2,4,9H,3,5-8H2,1H3/b4-2+ (INChI), UEQXZLBVNLFTBE-DUXPYHPUSA-N (InChI Key), InChI=1/C10H16O2/c1-9-7-5-3-2-4-6-8-10(11)12-9/h2,4,9H,3,5-8H2,1H3/b4-2+ (InChI with fixed H layer), O=C1OC(C)CCCC=CCC1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C(=O)O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90296
title: NMR data for 4-bromo-2H-furan-5-one
DOI: 10.18716/nmrshiftdb2/90297
title: NMR data for trimethyl-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
DOI: 10.18716/nmrshiftdb2/90298
title: NMR data for InChI=1S/C11H13IO2/c1-11(7-13)6-5-8-3-2-4-9(12)10(8)14-11/h2-4,13H,5-7H2,1H3 (INChI), IOZAZHOSBREXRI-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13IO2/c1-11(7-13)6-5-8-3-2-4-9(12)10(8)14-11/h2-4,13H,5-7H2,1H3 (InChI with fixed H layer), Ic1cccc2c1OC(C)(CO)CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/90299
title: NMR data for InChI=1S/C11H11IO/c1-2-9-7-6-8-4-3-5-10(12)11(8)13-9/h3-7,9H,2H2,1H3 (INChI), RFEBAZSOBCVWCR-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11IO/c1-2-9-7-6-8-4-3-5-10(12)11(8)13-9/h3-7,9H,2H2,1H3 (InChI with fixed H layer), Ic1cccc2C=CC(Oc12)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/90300
title: NMR data for InChI=1S/C8H10O3/c1-5(2)3-6-4-7(9)11-8(6)10/h6H,1,3-4H2,2H3 (INChI), ANPMHDUGFOMMJJ-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10O3/c1-5(2)3-6-4-7(9)11-8(6)10/h6H,1,3-4H2,2H3 (InChI with fixed H layer), O=C1OC(=O)C(C1)CC(=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90301
title: NMR data for InChI=1S/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3 (INChI), MXEVTHILFFSWOG-UHFFFAOYSA-N (InChI Key), InChI=1/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3 (InChI with fixed H layer), O=C1OCCC1(Br)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90302
title: NMR data for (2R,6R)-2-tert-butyl-6-methyl-1,3-dioxan-4-one
DOI: 10.18716/nmrshiftdb2/90303
title: NMR data for InChI=1S/C9H16O5/c1-4-12-8(11)7(10)6-5-13-9(2,3)14-6/h6-7,10H,4-5H2,1-3H3 (INChI), HTZGTIDNENEORY-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16O5/c1-4-12-8(11)7(10)6-5-13-9(2,3)14-6/h6-7,10H,4-5H2,1-3H3 (InChI with fixed H layer), O=C(OCC)C(O)C1OC(OC1)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90304
title: NMR data for InChI=1S/C14H18O4/c1-14(2)17-10-13(18-14)12(8-15)16-9-11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3 (INChI), MFIFPWKJAXINAJ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18O4/c1-14(2)17-10-13(18-14)12(8-15)16-9-11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3 (InChI with fixed H layer), O=CC(OCc1ccccc1)C2OC(OC2)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90305
title: NMR data for (6R,7R,8R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6,7,8-triol
DOI: 10.18716/nmrshiftdb2/90306
title: NMR data for InChI=1S/C11H13NO2S2/c1-14-11(15-2)10(12-13)9-6-4-3-5-8(9)7-16-11/h3-6,13H,7H2,1-2H3/b12-10+ (INChI), LTUIFZANZPDYLY-ZRDIBKRKSA-N (InChI Key), InChI=1/C11H13NO2S2/c1-14-11(15-2)10(12-13)9-6-4-3-5-8(9)7-16-11/h3-6,13H,7H2,1-2H3/b12-10+ (InChI with fixed H layer), ON=C1c2ccccc2CSC1(OC)SC (SMILES), C([H])([H])([H])OC1(C(=NO[H])C2=C(C([H])=C([H])C([H])=C2[H])C([H])([H])S1)SC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90307
title: NMR data for 6-fluoro-3,4-dihydro-1H-isothiochromene
DOI: 10.18716/nmrshiftdb2/90308
title: NMR data for 7-fluoro-3,4-dihydro-1H-isothiochromene
DOI: 10.18716/nmrshiftdb2/90309
title: NMR data for 6-fluoro-3,4-dihydro-1H-isothiochromene 2,2-dioxide
DOI: 10.18716/nmrshiftdb2/90310
title: NMR data for 7-fluoro-3,4-dihydro-1H-isothiochromene 2,2-dioxide
DOI: 10.18716/nmrshiftdb2/90311
title: NMR data for 3,4-dihydro-1H-isothiochromene 2,2-dioxide
DOI: 10.18716/nmrshiftdb2/90312
title: NMR data for 3,3-difluoro-2,4-dihydro-1H-naphthalene
DOI: 10.18716/nmrshiftdb2/90313
title: NMR data for 4-methylidenehex-5-yn-1-ol
DOI: 10.18716/nmrshiftdb2/90314
title: NMR data for InChI=1S/C8H13FO2/c9-7-3-1-2-4-8(7)10-5-6-11-8/h7H,1-6H2 (INChI), DJTDCESWZBAQAC-UHFFFAOYSA-N (InChI Key), InChI=1/C8H13FO2/c9-7-3-1-2-4-8(7)10-5-6-11-8/h7H,1-6H2 (InChI with fixed H layer), FC1CCCCC21OCCO2 (SMILES)
DOI: 10.18716/nmrshiftdb2/90315
title: NMR data for (1R,2S,4S)-2-fluoro-4-methyl-1-propan-2-ylcyclohexane
DOI: 10.18716/nmrshiftdb2/90317
title: NMR data for (2E,5E,7Z)-8-methylbicyclo[11.4.1]octadeca-1(17),2,5,7,13,15-hexaen-9,11-diyn-4-one
DOI: 10.18716/nmrshiftdb2/90320
title: NMR data for InChI=1S/C13H14O/c1-3-11(2)9-10-13(14)12-7-5-4-6-8-12/h1,4-8,13-14H,2,9-10H2 (INChI), SEOGXYOAFMOUSN-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O/c1-3-11(2)9-10-13(14)12-7-5-4-6-8-12/h1,4-8,13-14H,2,9-10H2 (InChI with fixed H layer), C#CC(=C)CCC(O)c1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90322
title: NMR data for 2-(2-chlorophenyl)-N-(4-fluorophenyl)-2,2-dimethoxy-N-methylacetamide
DOI: 10.18716/nmrshiftdb2/90325
title: NMR data for (3S,6R)-1-methoxy-4-methyl-3-nitro-6-(trinitromethyl)cyclohexa-1,4-diene
DOI: 10.18716/nmrshiftdb2/90326
title: NMR data for InChI=1S/C13H21NO5/c1-13(18-7-8-19-13)6-5-12(14(16)17)10-3-2-4-11(15)9-10/h10,12H,2-9H2,1H3 (INChI), FACNFNFGVJIXDI-UHFFFAOYSA-N (InChI Key), InChI=1/C13H21NO5/c1-13(18-7-8-19-13)6-5-12(14(16)17)10-3-2-4-11(15)9-10/h10,12H,2-9H2,1H3 (InChI with fixed H layer), O=C1CCCC(C1)C([N+](=O)[O-])CCC2(OCCO2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90330
title: NMR data for (3R,4S)-4-nitrohexan-3-ol
DOI: 10.18716/nmrshiftdb2/90333
title: NMR data for InChI=1S/C24H22N2O2S/c1-17-12-14-20(15-13-17)25-21-16-22(18-8-4-2-5-9-18)29-24(23(21)26(27)28)19-10-6-3-7-11-19/h2-16,21,23-25H,1H3 (INChI), DCJCXXQRZPYDLS-UHFFFAOYSA-N (InChI Key), InChI=1/C24H22N2O2S/c1-17-12-14-20(15-13-17)25-21-16-22(18-8-4-2-5-9-18)29-24(23(21)26(27)28)19-10-6-3-7-11-19/h2-16,21,23-25H,1H3 (InChI with fixed H layer), O=[N+]([O-])C1C(SC(=CC1Nc2ccc(cc2)C)c3ccccc3)c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/90337
title: NMR data for dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate
DOI: 10.18716/nmrshiftdb2/90339
title: NMR data for 1,2,3,4,5,6,7,8-octahydronaphthalene
DOI: 10.18716/nmrshiftdb2/90341
title: NMR data for 1-(cyclopenten-1-yl)cyclopentene
DOI: 10.18716/nmrshiftdb2/90342
title: NMR data for 1,4,5,8-tetrahydronaphthalene
DOI: 10.18716/nmrshiftdb2/90344
title: NMR data for 5,6,7,8-tetrahydroquinoxaline
DOI: 10.18716/nmrshiftdb2/90346
title: NMR data for InChI=1S/C7H16O/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3 (INChI), OIBKGNPMOMMSSI-UHFFFAOYSA-N (InChI Key), InChI=1/C7H16O/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3 (InChI with fixed H layer), OC(C)CC(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90348
title: NMR data for InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4,13H,1-3H3/b6-4- (INChI), HXFREJUPDFVQIA-XQRVVYSFSA-N (InChI Key), InChI=1/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4,13H,1-3H3/b6-4- (InChI with fixed H layer), O=C(C=C(O)C(F)(F)F)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)C([H])=C(C(F)(F)F)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90349
title: NMR data for 1-iodo-2-methylpropane
DOI: 10.18716/nmrshiftdb2/90351
title: NMR data for 2,6-dimethylheptan-4-ol
DOI: 10.18716/nmrshiftdb2/90352
title: NMR data for InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3 (INChI), RGRUUTLDBCWYBL-UHFFFAOYSA-N (InChI Key), InChI=1/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3 (InChI with fixed H layer), OC(CCC)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90355
title: NMR data for 10-methylsulfanyl-7,8-dihydropyrido[2,3-a]indolizine-5,9-dione
DOI: 10.18716/nmrshiftdb2/90354
title: NMR data for 6-[4-(dimethyl-$l^{4}-sulfanylidene)-3-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
DOI: 10.18716/nmrshiftdb2/90356
title: NMR data for 5-methoxy-2,3-dihydro-1H-indole
DOI: 10.18716/nmrshiftdb2/90358
title: NMR data for methyl 1,1-dimethoxy-2,6-diphenyl-1$l^{5}-phosphacyclohexa-1,3,5-triene-4-carboxylate
DOI: 10.18716/nmrshiftdb2/90361
title: NMR data for 1-[[bromo(dimethyl)silyl]methyl]-3-nitropyridin-2-one
DOI: 10.18716/nmrshiftdb2/90362
title: NMR data for 2-chloro-1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone
DOI: 10.18716/nmrshiftdb2/90365
title: NMR data for 1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone
DOI: 10.18716/nmrshiftdb2/90367
title: NMR data for InChI=1S/C12H15NO3S/c1-16-10-3-4-11-9(7-10)5-6-13(11)12(14)8-17(2)15/h3-4,7H,5-6,8H2,1-2H3 (INChI), PYJNHXQAIJWFAJ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H15NO3S/c1-16-10-3-4-11-9(7-10)5-6-13(11)12(14)8-17(2)15/h3-4,7H,5-6,8H2,1-2H3 (InChI with fixed H layer), O=C(N1c2ccc(OC)cc2CC1)CS(=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90369
title: NMR data for InChI=1S/C16H13F2NO/c17-16(18,14-9-5-2-6-10-14)15(11-19)20-12-13-7-3-1-4-8-13/h1-10,15H,12H2 (INChI), ONIRRRRRUGKHBQ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H13F2NO/c17-16(18,14-9-5-2-6-10-14)15(11-19)20-12-13-7-3-1-4-8-13/h1-10,15H,12H2 (InChI with fixed H layer), N#CC(OCc1ccccc1)C(F)(F)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/90370
title: NMR data for InChI=1S/C11H11F2NO/c1-11(12,13)10(7-14)15-8-9-5-3-2-4-6-9/h2-6,10H,8H2,1H3 (INChI), GHDAIPMICCPUCA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11F2NO/c1-11(12,13)10(7-14)15-8-9-5-3-2-4-6-9/h2-6,10H,8H2,1H3 (InChI with fixed H layer), N#CC(OCc1ccccc1)C(F)(F)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90371
title: NMR data for methyl 2-(1,3-dithian-2-yl)indole-1-carboxylate
DOI: 10.18716/nmrshiftdb2/90373
title: NMR data for 3-phenyl-1H-indole
DOI: 10.18716/nmrshiftdb2/90375
title: NMR data for InChI=1S/C13H17NO4S/c1-18-12(15)13(7-4-10-19(13,16)17)8-6-11-5-2-3-9-14-11/h2-3,5,9H,4,6-8,10H2,1H3 (INChI), HQXNEWAFSGTSAK-UHFFFAOYSA-N (InChI Key), InChI=1/C13H17NO4S/c1-18-12(15)13(7-4-10-19(13,16)17)8-6-11-5-2-3-9-14-11/h2-3,5,9H,4,6-8,10H2,1H3 (InChI with fixed H layer), O=C(OC)C1(CCc2ncccc2)CCCS1(=O)=O (SMILES)
DOI: 10.18716/nmrshiftdb2/90378
title: NMR data for ethyl 3-amino-1H-indole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/90383
title: NMR data for 3-[tert-butyl(dimethyl)silyl]oxypentanedinitrile
DOI: 10.18716/nmrshiftdb2/90382
title: NMR data for methyl 3-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/90387
title: NMR data for InChI=1S/C5H7NO3/c6-2-1-4(7)3-5(8)9/h4,7H,1,3H2,(H,8,9) (INChI), ADZQCEUEGXRCJY-UHFFFAOYSA-N (InChI Key), InChI=1/C5H7NO3/c6-2-1-4(7)3-5(8)9/h4,7H,1,3H2,(H,8,9)/f/h8H (InChI with fixed H layer), N#CCC(O)CC(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/90390
title: NMR data for N,N,2,6-tetramethyl-1-oxidopyridin-1-ium-4-amine
DOI: 10.18716/nmrshiftdb2/90391
title: NMR data for InChI=1S/C5H4Cl2N2O/c6-3-1-9(10)2-4(7)5(3)8/h1-2H,8H2 (INChI), CEECPWRWUMQUKU-UHFFFAOYSA-N (InChI Key), InChI=1/C5H4Cl2N2O/c6-3-1-9(10)2-4(7)5(3)8/h1-2H,8H2 (InChI with fixed H layer), [O-][n+]1cc(Cl)c(N)c(Cl)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90393
title: NMR data for 2-methyl-4-nitro-1-oxidopyridin-1-ium
DOI: 10.18716/nmrshiftdb2/90394
title: NMR data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
DOI: 10.18716/nmrshiftdb2/90395
title: NMR data for (4-nitrophenyl)-pyrrol-1-ylmethanone
DOI: 10.18716/nmrshiftdb2/90624
title: NMR data for 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
DOI: 10.18716/nmrshiftdb2/90626
title: NMR data for N-cyclohexyl-4-nitrobenzamide
DOI: 10.18716/nmrshiftdb2/90628
title: NMR data for N,N-dimethyl-4-nitrobenzamide
DOI: 10.18716/nmrshiftdb2/90629
title: NMR data for (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
DOI: 10.18716/nmrshiftdb2/90631
title: NMR data for InChI=1S/C16H20N2O4/c1-16(2)13(4-3-11-19)9-10-17(16)15(20)12-5-7-14(8-6-12)18(21)22/h5-8,11,13H,3-4,9-10H2,1-2H3 (INChI), BTAGBXMCHRUGNN-UHFFFAOYSA-N (InChI Key), InChI=1/C16H20N2O4/c1-16(2)13(4-3-11-19)9-10-17(16)15(20)12-5-7-14(8-6-12)18(21)22/h5-8,11,13H,3-4,9-10H2,1-2H3 (InChI with fixed H layer), O=CCCC1CCN(C(=O)c2ccc(cc2)[N+](=O)[O-])C1(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90634
title: NMR data for InChI=1S/C10H9NO6/c1-16-9(13)5-2-3-6-7(4-5)17-10(14)8(12)11(6)15/h2-4,10,14-15H,1H3 (INChI), VHWSSXOANQBZDL-UHFFFAOYSA-N (InChI Key), InChI=1/C10H9NO6/c1-16-9(13)5-2-3-6-7(4-5)17-10(14)8(12)11(6)15/h2-4,10,14-15H,1H3 (InChI with fixed H layer), O=C(OC)c1ccc2c(OC(O)C(=O)N2O)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90635
title: NMR data for ethyl 2-oxo-1,3-dihydroindole-5-carboxylate
DOI: 10.18716/nmrshiftdb2/90641
title: NMR data for InChI=1S/C15H19BrO4/c16-13-5-4-11(9-12(13)15-18-7-8-19-15)10-20-14-3-1-2-6-17-14/h4-5,9,14-15H,1-3,6-8,10H2 (INChI), QKMMTQVKQQGNSH-UHFFFAOYSA-N (InChI Key), InChI=1/C15H19BrO4/c16-13-5-4-11(9-12(13)15-18-7-8-19-15)10-20-14-3-1-2-6-17-14/h4-5,9,14-15H,1-3,6-8,10H2 (InChI with fixed H layer), Brc1ccc(cc1C2OCCO2)COC3OCCCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/90642
title: NMR data for 4-bromo-2-(1-chloro-2-methylpropan-2-yl)-1-methoxybenzene
DOI: 10.18716/nmrshiftdb2/90643
title: NMR data for 7-bromoquinoline
DOI: 10.18716/nmrshiftdb2/90644
title: NMR data for ethyl 5-methyl-2,7-diphenyloxepine-4-carboxylate
DOI: 10.18716/nmrshiftdb2/90645
title: NMR data for ethyl 4-cyano-2,6-diphenylpyran-4-carboxylate
DOI: 10.18716/nmrshiftdb2/90652
title: NMR data for InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3 (INChI), DGWRIGGEKQHRTA-UHFFFAOYSA-N (InChI Key), InChI=1/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3 (InChI with fixed H layer), Oc1c(OC)ccc(c1OC)C2COc3c4ccoc4ccc3C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/90654
title: NMR data for 6-methylquinoline
DOI: 10.18716/nmrshiftdb2/90655
title: NMR data for 5-methylquinoline
DOI: 10.18716/nmrshiftdb2/90656
title: NMR data for 7-chloroquinoline
DOI: 10.18716/nmrshiftdb2/90660
title: NMR data for 5,6-dimethyl-2,3-dihydro-1H-indene
DOI: 10.18716/nmrshiftdb2/90662
title: NMR data for 4,6-dimethyl-1H-indazole
DOI: 10.18716/nmrshiftdb2/90667
title: NMR data for InChI=1S/C10H8N2/c1-3-9-10-4-2-6-12(10)8-7-11(9)5-1/h1-8H (INChI), HONFRAYCCYDYSP-UHFFFAOYSA-N (InChI Key), InChI=1/C10H8N2/c1-3-9-10-4-2-6-12(10)8-7-11(9)5-1/h1-8H (InChI with fixed H layer), c1cc2c3cccn3ccn2c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90668
title: NMR data for 1H-pyrrolo[2,3-c]pyridine
DOI: 10.18716/nmrshiftdb2/90674
title: NMR data for InChI=1S/C6H14FO3P/c1-4-9-11(8,6(3)7)10-5-2/h6H,4-5H2,1-3H3 (INChI), QVRDFHQKWWYMPE-UHFFFAOYSA-N (InChI Key), InChI=1/C6H14FO3P/c1-4-9-11(8,6(3)7)10-5-2/h6H,4-5H2,1-3H3 (InChI with fixed H layer), O=P(OCC)(OCC)C(F)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90669
title: NMR data for 1H-pyrrolo[3,2-c]pyridine
DOI: 10.18716/nmrshiftdb2/90675
title: NMR data for furo[3,2-c]pyridine
DOI: 10.18716/nmrshiftdb2/90676
title: NMR data for furo[2,3-c]pyridine
DOI: 10.18716/nmrshiftdb2/90677
title: NMR data for (4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
DOI: 10.18716/nmrshiftdb2/90678
title: NMR data for 2,3-dihydro-1-benzofuran-7-carboxylic acid
DOI: 10.18716/nmrshiftdb2/90679
title: NMR data for 6,7-diethyl-2,3-dihydro-1-benzofuran-5-ol
DOI: 10.18716/nmrshiftdb2/90680
title: NMR data for 7-heptyl-6-methyl-4-phenyl-2,3-dihydro-1-benzofuran-5-ol
DOI: 10.18716/nmrshiftdb2/90684
title: NMR data for InChI=1S/C16H16O4/c1-2-6-14-13(5-1)17-9-10-19-15-7-3-4-8-16(15)20-12-11-18-14/h1-8H,9-12H2 (INChI), HJFICPOIVSJXLS-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16O4/c1-2-6-14-13(5-1)17-9-10-19-15-7-3-4-8-16(15)20-12-11-18-14/h1-8H,9-12H2 (InChI with fixed H layer), O1c2ccccc2OCCOc3ccccc3OCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90687
title: NMR data for 2,2-dimethyl-3H-1-benzofuran-7-ol
DOI: 10.18716/nmrshiftdb2/90689
title: NMR data for InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,7H (INChI), MXSVEBOOHMKMQG-UHFFFAOYSA-N (InChI Key), InChI=1/C8H5BrO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,7H (InChI with fixed H layer), O=C1Oc2ccccc2C1Br (SMILES)
DOI: 10.18716/nmrshiftdb2/90690
title: NMR data for 5-hydroxy-3H-1-benzofuran-2-one
DOI: 10.18716/nmrshiftdb2/90692
title: NMR data for 5-tert-butyl-2-benzofuran-1,3-dione
DOI: 10.18716/nmrshiftdb2/90696
title: NMR data for 2-methylsulfonyl-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90704
title: NMR data for 2-methyl-1,3-benzothiazol-6-amine
DOI: 10.18716/nmrshiftdb2/90703
title: NMR data for ethyl 2-amino-1,3-benzothiazole-6-carboxylate
DOI: 10.18716/nmrshiftdb2/90705
title: NMR data for 2-methyl-1,3-benzothiazol-6-ol
DOI: 10.18716/nmrshiftdb2/90707
title: NMR data for 6-fluoro-2-methyl-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90708
title: NMR data for 6-bromo-2-methyl-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90710
title: NMR data for 2-methyl-1,3-benzothiazole-6-carboxylic acid
DOI: 10.18716/nmrshiftdb2/90717
title: NMR data for 6-chloro-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90718
title: NMR data for 1,3-benzothiazole-6-carboxylic acid
DOI: 10.18716/nmrshiftdb2/90720
title: NMR data for 6-nitro-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90721
title: NMR data for 2-methyl-1,3-benzothiazol-5-amine
DOI: 10.18716/nmrshiftdb2/90722
title: NMR data for 2-methyl-1,3-benzothiazol-5-ol
DOI: 10.18716/nmrshiftdb2/90723
title: NMR data for N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
DOI: 10.18716/nmrshiftdb2/90724
title: NMR data for 5-chloro-2-methyl-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90728
title: NMR data for 2-methyl-5-nitro-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90725
title: NMR data for 5-iodo-2-methyl-1,3-benzothiazole
DOI: 10.18716/nmrshiftdb2/90316
title: NMR data for (1S,2S)-1-fluoro-2-methylsulfanylcyclohexane
DOI: 10.18716/nmrshiftdb2/90318
title: NMR data for 2-methylidenebut-3-ynylcyclohexane
DOI: 10.18716/nmrshiftdb2/90319
title: NMR data for InChI=1S/C11H18O/c1-6-10(4)8-11(12-5)7-9(2)3/h1,9,11H,4,7-8H2,2-3,5H3 (INChI), HTUJWAIFLIAKDO-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O/c1-6-10(4)8-11(12-5)7-9(2)3/h1,9,11H,4,7-8H2,2-3,5H3 (InChI with fixed H layer), C#CC(=C)CC(OC)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90321
title: NMR data for furo[3,2-b]pyridine
DOI: 10.18716/nmrshiftdb2/90323
title: NMR data for methyl 2-(4-fluorophenyl)-2,2-dimethoxyacetate
DOI: 10.18716/nmrshiftdb2/90324
title: NMR data for InChI=1S/C5H9NO4/c1-3-10-5(7)4(2)6(8)9/h4H,3H2,1-2H3 (INChI), ZXBGJDZWJJFFQY-UHFFFAOYSA-N (InChI Key), InChI=1/C5H9NO4/c1-3-10-5(7)4(2)6(8)9/h4H,3H2,1-2H3 (InChI with fixed H layer), O=C(OCC)C([N+](=O)[O-])C (SMILES)
DOI: 10.18716/nmrshiftdb2/90328
title: NMR data for (1S,2E,6S)-2-hydroxyimino-1-methyl-6-nitrocyclohexan-1-ol
DOI: 10.18716/nmrshiftdb2/90331
title: NMR data for InChI=1S/C10H23NO3Si/c1-6-8-10(14-15(3,4)5)9(7-2)11(12)13/h9-10H,6-8H2,1-5H3 (INChI), CYBKZTMTHRCLTE-UHFFFAOYSA-N (InChI Key), InChI=1/C10H23NO3Si/c1-6-8-10(14-15(3,4)5)9(7-2)11(12)13/h9-10H,6-8H2,1-5H3 (InChI with fixed H layer), O=[N+]([O-])C(CC)C(O[Si](C)(C)C)CCC (SMILES)
DOI: 10.18716/nmrshiftdb2/90327
title: NMR data for (4aR,5S)-8-methyl-5-nitro-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
DOI: 10.18716/nmrshiftdb2/90329
title: NMR data for (3R,4R)-4-nitrohexan-3-ol
DOI: 10.18716/nmrshiftdb2/90334
title: NMR data for InChI=1S/C9H13NO4/c1-6-8(5-14-7(2)11)3-4-9(6)10(12)13/h9H,3-5H2,1-2H3 (INChI), CUOVRPHESRXBMA-UHFFFAOYSA-N (InChI Key), InChI=1/C9H13NO4/c1-6-8(5-14-7(2)11)3-4-9(6)10(12)13/h9H,3-5H2,1-2H3 (InChI with fixed H layer), O=C(OCC1=C(C)C([N+](=O)[O-])CC1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90335
title: NMR data for butyl 2-methylquinoline-4-carboxylate
DOI: 10.18716/nmrshiftdb2/90332
title: NMR data for InChI=1S/C16H19NO6/c1-21-16(18)7-5-3-2-4-6-13(17(19)20)12-8-9-14-15(10-12)23-11-22-14/h5,7-10,13H,2-4,6,11H2,1H3/b7-5+ (INChI), NRAQDMNMLSPKLD-FNORWQNLSA-N (InChI Key), InChI=1/C16H19NO6/c1-21-16(18)7-5-3-2-4-6-13(17(19)20)12-8-9-14-15(10-12)23-11-22-14/h5,7-10,13H,2-4,6,11H2,1H3/b7-5+ (InChI with fixed H layer), O=C(OC)C=CCCCCC(c1ccc2OCOc2c1)[N+](=O)[O-] (SMILES), C([H])([H])([H])OC(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C1=C([H])C([H])=C2C(=C1[H])OC([H])([H])O2)[N+](=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90340
title: NMR data for 2,3,4,7-tetrahydro-1H-indene
DOI: 10.18716/nmrshiftdb2/90338
title: NMR data for 1-methyl-5-nitro-2,3-dihydropyrrolo[2,3-b]pyridine
DOI: 10.18716/nmrshiftdb2/90343
title: NMR data for 5,6,7,8-tetrahydroisoquinoline
DOI: 10.18716/nmrshiftdb2/90336
title: NMR data for [(1R,4R,5R)-2-methyl-2-azabicyclo[2.2.2]octan-5-yl] quinoline-4-carboxylate
DOI: 10.18716/nmrshiftdb2/90350
title: NMR data for 1-bromo-2-methylpropane
DOI: 10.18716/nmrshiftdb2/90345
title: NMR data for 1,4,5,8,9,10-hexahydroanthracene