cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10023772
title: NMR data for 4,6-dichloro-1-ethyl-7-methyl-1,3-dihydrothieno[3,4-c]pyridine 2,2-dioxide , thieno[3,4-c]pyridine, 4,6-dichloro-1-ethyl-1,3-dihydro-7-methyl-, 2,2-dioxide , InChI=1S/C10H11Cl2NO2S/c1-3-7-8-5(2)9(11)13-10(12)6(8)4-16(7,14)15/h7H,3-4H2,1-2H3 (INChI), OHWDESJDISIQTA-UHFFFAOYSA-N (InChI Key), InChI=1/C10H11Cl2NO2S/c1-3-7-8-5(2)9(11)13-10(12)6(8)4-16(7,14)15/h7H,3-4H2,1-2H3 (InChI with fixed H layer), O=S1(=O)Cc2c(Cl)nc(Cl)c(c2C1CC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017956
title: NMR data for methyl 1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-ylcarbonyl)prolinate , proline, 1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-ylcarbonyl)-, methyl ester , InChI=1S/C13H18N2O4/c1-18-12(16)11-3-2-8-14(11)13(17)15-9-4-6-10(19-15)7-5-9/h4,6,9-11H,2-3,5,7-8H2,1H3 (INChI), MILCWVIRXXFFGI-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18N2O4/c1-18-12(16)11-3-2-8-14(11)13(17)15-9-4-6-10(19-15)7-5-9/h4,6,9-11H,2-3,5,7-8H2,1H3 (InChI with fixed H layer), O=C(OC)C1N(C(=O)N2OC3C=CC2CC3)CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10015822
title: NMR data for bicyclo[2.2.1]heptane-2,5-dione , bicyclo[2.2.1]heptane-2,5-dione , InChI=1S/C7H8O2/c8-6-2-4-1-5(6)3-7(4)9/h4-5H,1-3H2 (INChI), RVFBNLMXCXFOET-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8O2/c8-6-2-4-1-5(6)3-7(4)9/h4-5H,1-3H2 (InChI with fixed H layer), O=C1CC2C(=O)CC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016637
title: NMR data for 3-methylbutan-2-ol , 2-butanol, 3-methyl- , InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 (INChI), MXLMTQWGSQIYOW-UHFFFAOYSA-N (InChI Key), InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 (InChI with fixed H layer), OC(C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022999
title: NMR data for 6-fluoro-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione , spiro[4H-1-benzopyran-4,4'-imidazolidine]-2',5'-dione, 6-fluoro-2,3-dihydro- , InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16) (INChI), LXANPKRCLVQAOG-UHFFFAOYSA-N (InChI Key), InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/f/h13-14H (InChI with fixed H layer), O=C1NC(=O)C2(N1)c3cc(F)ccc3OCC2 (SMILES)
DOI: 10.5281/zenodo.3945482
title: ODP Leg 166, Hole 1005A - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10018996
title: NMR data for pyrazolo[1,5-a]pyrido[3,4-e]pyrimidine , pyrazolo[1,5-a]pyrido[3,4-e]pyrimidine , InChI=1S/C9H6N4/c1-3-10-5-7-6-11-9-2-4-12-13(9)8(1)7/h1-6H (INChI), YDOZFYLLIDTNHV-UHFFFAOYSA-N (InChI Key), InChI=1/C9H6N4/c1-3-10-5-7-6-11-9-2-4-12-13(9)8(1)7/h1-6H (InChI with fixed H layer), n1ccc2c(c1)cnc3ccnn32 (SMILES)
DOI: 10.5281/zenodo.3945481
title: ODP Leg 166, Hole 1005A - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10018307
title: NMR data for 7-ethyl-2,5-diphenyl-3-propyl-7H-imidazo[2,1-b][1,3]thiazine , 7H-imidazo[2,1-b][1,3]thiazine, 7-ethyl-2,5-diphenyl-3-propyl- , InChI=1S/C23H24N2S/c1-3-11-20-22(18-14-9-6-10-15-18)24-23-25(20)21(16-19(4-2)26-23)17-12-7-5-8-13-17/h5-10,12-16,19H,3-4,11H2,1-2H3 (INChI), VXXVVHIJLYWLDX-UHFFFAOYSA-N (InChI Key), InChI=1/C23H24N2S/c1-3-11-20-22(18-14-9-6-10-15-18)24-23-25(20)21(16-19(4-2)26-23)17-12-7-5-8-13-17/h5-10,12-16,19H,3-4,11H2,1-2H3 (InChI with fixed H layer), n1c2SC(C=C(c3ccccc3)n2c(c1-c4ccccc4)CCC)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023773
title: NMR data for 3-benzyl-4,6-dichloro-7-methyl-1,3-dihydrothieno[3,4-c]pyridine 2,2-dioxide , thieno[3,4-c]pyridine, 4,6-dichloro-1,3-dihydro-7-methyl-3-(phenylmethyl)-, 2,2-dioxide , InChI=1S/C15H13Cl2NO2S/c1-9-11-8-21(19,20)12(7-10-5-3-2-4-6-10)13(11)15(17)18-14(9)16/h2-6,12H,7-8H2,1H3 (INChI), DGYUSYUSJQYYDD-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13Cl2NO2S/c1-9-11-8-21(19,20)12(7-10-5-3-2-4-6-10)13(11)15(17)18-14(9)16/h2-6,12H,7-8H2,1H3 (InChI with fixed H layer), O=S1(=O)Cc2c(c(Cl)nc(Cl)c2C1Cc3ccccc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017959
title: NMR data for 3-[methoxy(phenyl)acetyl]-2-oxa-3-azabicyclo[2.2.2]oct-5-ene , 2-oxa-3-azabicyclo[2.2.2]oct-5-ene, 3-(methoxyphenylacetyl)- , InChI=1S/C15H17NO3/c1-18-14(11-5-3-2-4-6-11)15(17)16-12-7-9-13(19-16)10-8-12/h2-7,9,12-14H,8,10H2,1H3 (INChI), UBSUHCZTJXYXGI-UHFFFAOYSA-N (InChI Key), InChI=1/C15H17NO3/c1-18-14(11-5-3-2-4-6-11)15(17)16-12-7-9-13(19-16)10-8-12/h2-7,9,12-14H,8,10H2,1H3 (InChI with fixed H layer), O=C(N1OC2C=CC1CC2)C(OC)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017888
title: NMR data for 1-(2-furyl)-1-hydroxy-5-methylhexan-3-one , 3-hexanone, 1-(2-furanyl)-1-hydroxy-5-methyl- , InChI=1S/C11H16O3/c1-8(2)6-9(12)7-10(13)11-4-3-5-14-11/h3-5,8,10,13H,6-7H2,1-2H3 (INChI), IUONUOJBQOJQKU-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16O3/c1-8(2)6-9(12)7-10(13)11-4-3-5-14-11/h3-5,8,10,13H,6-7H2,1-2H3 (InChI with fixed H layer), O=C(CC(O)c1occc1)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017604
title: NMR data for [5-(hexopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate , 1H-2,6-dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(hexopyranosyloxy)-2a,4a,5,7b-tetrahydro- , InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3 (INChI), IBIPGYWNOBGEMH-UHFFFAOYSA-N (InChI Key), InChI=1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3 (InChI with fixed H layer), O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O (SMILES)
DOI: 10.18716/nmrshiftdb2/10019057
title: NMR data for rel-(3aR,4R,7S,7aS)-2-benzylhexahydro-1H-4,7-methanoisoindole-1,3,8-trione , 4,7-methano-1H-isoindole-1,3,8(2H)-trione, hexahydro-2-(phenylmethyl)-, (3aR,4R,7S,7aS)- , InChI=1S/C16H15NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11+,12-,13+ (INChI), XKUBYKQJBCDHFA-MPZDIEGVSA-N (InChI Key), InChI=1/C16H15NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11+,12-,13+ (InChI with fixed H layer), O=C1N(C(=O)C2C3C(=O)C(CC3)C12)Cc4ccccc4 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N2C(=O)C3([H])C4([H])C([H])([H])C([H])([H])C([H])(C3([H])C2=O)C4=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017873
title: NMR data for (3Z)-4-(4-hydroxy-3-methoxybenzyl)-3-(4-hydroxy-3-methoxybenzylidene)dihydrofuran-2(3H)-one , 2(3H)-furanone, dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylene]-, (3Z)- , InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8- (INChI), RJVKWKAOIHNOQD-NVNXTCNLSA-N (InChI Key), InChI=1/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8- (InChI with fixed H layer), O=C1OCC(C1=Cc2ccc(O)c(OC)c2)Cc3ccc(O)c(OC)c3 (SMILES), C([H])([H])([H])OC1=C([H])C(=C([H])C([H])=C1O[H])C([H])([H])C2([H])C([H])([H])OC(=O)C2=C([H])C3=C([H])C([H])=C(C(=C3[H])OC([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.5281/zenodo.3945484
title: ODP Leg 166, Hole 1005C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.5281/zenodo.3945483
title: ODP Leg 166, Hole 1005C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10017740
title: NMR data for 3,6,9-trihydroxy-3-methyl-3,4-dihydrocyclohepta[c]pyran-7(1H)-one , cyclohepta[c]pyran-7(1H)-one, 3,4-dihydro-3,6,9-trihydroxy-3-methyl- , InChI=1S/C11H12O5/c1-11(15)4-6-2-9(13)10(14)3-8(12)7(6)5-16-11/h2-3,12,15H,4-5H2,1H3,(H,13,14) (INChI), JKLMRPSQVILGMY-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O5/c1-11(15)4-6-2-9(13)10(14)3-8(12)7(6)5-16-11/h2-3,12,15H,4-5H2,1H3,(H,13,14)/f/h13H (InChI with fixed H layer), O=C1C=C(O)C2=C(C=C1O)CC(O)(OC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018206
title: NMR data for ethyl 5-methoxy-1-(4-methylphenyl)-2-oxo-1,2-dihydropyrrolo[4,3,2-ij]isoquinoline-7-carboxylate , pyrrolo[4,3,2-ij]isoquinoline-7-carboxylic acid, 1,2-dihydro-5-methoxy-1-(4-methylphenyl)-2-oxo-, ethyl ester , InChI=1S/C21H18N2O4/c1-4-27-21(25)16-11-15-17(26-3)10-9-14-18(15)19(22-16)23(20(14)24)13-7-5-12(2)6-8-13/h5-11H,4H2,1-3H3 (INChI), DLSNHJDFHVRGRE-UHFFFAOYSA-N (InChI Key), InChI=1/C21H18N2O4/c1-4-27-21(25)16-11-15-17(26-3)10-9-14-18(15)19(22-16)23(20(14)24)13-7-5-12(2)6-8-13/h5-11H,4H2,1-3H3 (InChI with fixed H layer), O=C(OCC)c1nc2c3c(ccc(OC)c3c1)C(=O)N2c4ccc(cc4)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016308
title: NMR data for tropic acid , benzeneacetic acid, alpha-(hydroxymethyl)- , InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) (INChI), JACRWUWPXAESPB-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H (InChI with fixed H layer), O=C(O)C(c1ccccc1)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10017652
title: NMR data for 7-methoxy-1,2-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline , 1H-pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-7-methoxy-1,2-dimethyl- , InChI=1S/C14H18N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-5,8-9,15H,6-7H2,1-3H3 (INChI), XESCOJFEJCDSFL-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-5,8-9,15H,6-7H2,1-3H3 (InChI with fixed H layer), O(c1ccc2c(c1)[nH]c3c2CCN(C)C3C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022301
title: NMR data for 2-isopropyl-4-oxopiperidinium , piperidinium, 2-(1-methylethyl)-4-oxo- , InChI=1S/C8H15NO/c1-6(2)8-5-7(10)3-4-9-8/h6,8-9H,3-5H2,1-2H3/p+1 (INChI), XIZBDGDHOCXWOJ-UHFFFAOYSA-O (InChI Key), InChI=1/C8H15NO/c1-6(2)8-5-7(10)3-4-9-8/h6,8-9H,3-5H2,1-2H3/p+1/fC8H16NO/h9H/q+1 (InChI with fixed H layer), O=C1CC[NH2+]C(C1)C(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[N+]1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018750
title: NMR data for {5-[3-(diisopropylamino)-2-hydroxypropoxy]-1,3-dimethyl-1H-pyrazol-4-yl}(phenyl)methanone , methanone, [5-[3-[bis(1-methylethyl)amino]-2-hydroxypropoxy]-1,3-dimethyl-1H-pyrazol-4-yl]phenyl- , InChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)12-18(25)13-27-21-19(16(5)22-23(21)6)20(26)17-10-8-7-9-11-17/h7-11,14-15,18,25H,12-13H2,1-6H3 (INChI), YQVOTAMVRSXTIR-UHFFFAOYSA-N (InChI Key), InChI=1/C21H31N3O3/c1-14(2)24(15(3)4)12-18(25)13-27-21-19(16(5)22-23(21)6)20(26)17-10-8-7-9-11-17/h7-11,14-15,18,25H,12-13H2,1-6H3 (InChI with fixed H layer), O=C(c1ccccc1)c2c(nn(c2OCC(O)CN(C(C)C)C(C)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018995
title: NMR data for pyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6-ylmethyl acetate , pyrazolo[1,5-a]pyrido[3,4-e]pyrimidine-6-methanol, acetate (ester) , InChI=1S/C12H10N4O2/c1-8(17)18-7-10-9-6-14-12-3-5-15-16(12)11(9)2-4-13-10/h2-6H,7H2,1H3 (INChI), CQNKPYXSXNMVDY-UHFFFAOYSA-N (InChI Key), InChI=1/C12H10N4O2/c1-8(17)18-7-10-9-6-14-12-3-5-15-16(12)11(9)2-4-13-10/h2-6H,7H2,1H3 (InChI with fixed H layer), O=C(OCc1nccc2c1cnc3ccnn32)C (SMILES)
DOI: 10.5281/zenodo.3945486
title: ODP Leg 166, Hole 1006A - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10017617
title: NMR data for 4,9-dibromoadamantan-2-one , tricyclo[3.3.1.1~3,7~]decan-2-one, 4,9-dibromo- , InChI=1S/C10H12Br2O/c11-8-5-1-4-2-6(8)10(13)7(3-4)9(5)12/h4-9H,1-3H2 (INChI), UYZFNMCEKDFJEC-UHFFFAOYSA-N (InChI Key), InChI=1/C10H12Br2O/c11-8-5-1-4-2-6(8)10(13)7(3-4)9(5)12/h4-9H,1-3H2 (InChI with fixed H layer), O=C1C2CC3CC1C(Br)C(C3)C2Br (SMILES)
DOI: 10.5281/zenodo.3945485
title: ODP Leg 166, Hole 1006A - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10016341
title: NMR data for N-(2,5-dioxoimidazolidin-4-yl)urea , urea, N-(2,5-dioxo-4-imidazolidinyl)- , InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) (INChI), POJWUDADGALRAB-UHFFFAOYSA-N (InChI Key), InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2 (InChI with fixed H layer), O=C(N)NC1NC(=O)NC1=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10022948
title: NMR data for 3-methyl-2-oxo-5-phenyl-1,3-oxazolidine-4-carbonitrile , 4-oxazolidinecarbonitrile, 3-methyl-2-oxo-5-phenyl- , InChI=1S/C11H10N2O2/c1-13-9(7-12)10(15-11(13)14)8-5-3-2-4-6-8/h2-6,9-10H,1H3 (INChI), VZUIMCXOHAECJA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H10N2O2/c1-13-9(7-12)10(15-11(13)14)8-5-3-2-4-6-8/h2-6,9-10H,1H3 (InChI with fixed H layer), N#CC1N(C(=O)OC1c2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021774
title: NMR data for 8,9-dimethoxynaphtho[2',3':3,4]cyclobuta[1,2-b]quinoxaline , naphtho[2',3':3,4]cyclobuta[1,2-b]quinoxaline, 8,9-dimethoxy- , InChI=1S/C20H14N2O2/c1-23-17-9-11-7-13-14(8-12(11)10-18(17)24-2)20-19(13)21-15-5-3-4-6-16(15)22-20/h3-10H,1-2H3 (INChI), FXUSRVSBNRGREL-UHFFFAOYSA-N (InChI Key), InChI=1/C20H14N2O2/c1-23-17-9-11-7-13-14(8-12(11)10-18(17)24-2)20-19(13)21-15-5-3-4-6-16(15)22-20/h3-10H,1-2H3 (InChI with fixed H layer), n1c2ccccc2nc-3c1-c4cc5cc(OC)c(OC)cc5cc34 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016328
title: NMR data for rel-5-[(3aR,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid , 1H-thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,6aR)- , InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7?,9-/m0/s1 (INChI), YBJHBAHKTGYVGT-LXZQMHNESA-N (InChI Key), InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7?,9-/m0/s1/f/h11-13H (InChI with fixed H layer), O=C1NC2CSC(CCCCC(=O)O)C2N1 (SMILES), C([H])([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C1([H])C2([H])C([H])(C([H])([H])S1)N([H])C(=O)N2[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021890
title: NMR data for 4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[1,2-a]quinoxaline , pyrrolo[1,2-a]quinoxaline, 4,5-dihydro-4-(3,4,5-trimethoxyphenyl)- , InChI=1S/C20H20N2O3/c1-23-17-11-13(12-18(24-2)20(17)25-3)19-16-9-6-10-22(16)15-8-5-4-7-14(15)21-19/h4-12,19,21H,1-3H3 (INChI), HESLQRWRSSQMFM-UHFFFAOYSA-N (InChI Key), InChI=1/C20H20N2O3/c1-23-17-11-13(12-18(24-2)20(17)25-3)19-16-9-6-10-22(16)15-8-5-4-7-14(15)21-19/h4-12,19,21H,1-3H3 (InChI with fixed H layer), O(c1cc(cc(OC)c1OC)C2Nc3ccccc3-n4cccc42)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023257
title: NMR data for 5-methoxy-2-phenylindan-1-one , 1H-inden-1-one, 2,3-dihydro-5-methoxy-2-phenyl- , InChI=1S/C16H14O2/c1-18-13-7-8-14-12(9-13)10-15(16(14)17)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3 (INChI), IDNQIGIGHBOHFT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14O2/c1-18-13-7-8-14-12(9-13)10-15(16(14)17)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3 (InChI with fixed H layer), O=C1c2ccc(OC)cc2CC1c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016300
title: NMR data for 17-hydroxyandrost-4-en-3-one , androst-4-en-3-one, 17-hydroxy- , InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 (INChI), MUMGGOZAMZWBJJ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 (InChI with fixed H layer), O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 (SMILES)
DOI: 10.5281/zenodo.3945490
title: ODP Leg 166, Hole 1007C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10016127
title: NMR data for 7-azabicyclo[4.1.0]heptane , 7-azabicyclo[4.1.0]heptane , InChI=1S/C6H11N/c1-2-4-6-5(3-1)7-6/h5-7H,1-4H2 (INChI), DINLIZUFVHTMDX-UHFFFAOYSA-N (InChI Key), InChI=1/C6H11N/c1-2-4-6-5(3-1)7-6/h5-7H,1-4H2 (InChI with fixed H layer), N1C2CCCCC12 (SMILES)
DOI: 10.5281/zenodo.3945489
title: ODP Leg 166, Hole 1007C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 166: Bahamas Transect
DOI: 10.18716/nmrshiftdb2/10017995
title: NMR data for 12-(benzyloxy)podocarpa-8,11,13-triene , phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-6-(phenylmethoxy)- , InChI=1S/C24H30O/c1-23(2)14-7-15-24(3)21-16-20(12-10-19(21)11-13-22(23)24)25-17-18-8-5-4-6-9-18/h4-6,8-10,12,16,22H,7,11,13-15,17H2,1-3H3 (INChI), ARGFLEGFROVOFE-UHFFFAOYSA-N (InChI Key), InChI=1/C24H30O/c1-23(2)14-7-15-24(3)21-16-20(12-10-19(21)11-13-22(23)24)25-17-18-8-5-4-6-9-18/h4-6,8-10,12,16,22H,7,11,13-15,17H2,1-3H3 (InChI with fixed H layer), O(c1ccc2c(c1)C3(C)CCCC(C)(C)C3CC2)Cc4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019399
title: NMR data for rel-(1R,4S,4aR,10aS)-1,4,4a,10a-tetrahydro-1,4-methanobenzo[a]azulene-5,10-dione , 1,4-methanobenz[a]azulene-5,10-dione, 1,4,4a,10a-tetrahydro-, (1R,4S,4aR,10aS)- , InChI=1S/C15H12O2/c16-11-4-2-1-3-10-14(11)12-8-5-6-9(7-8)13(12)15(10)17/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13+/m1/s1 (INChI), JDGARHUFGADJJA-DTVLGXAZSA-N (InChI Key), InChI=1/C15H12O2/c16-11-4-2-1-3-10-14(11)12-8-5-6-9(7-8)13(12)15(10)17/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13+/m1/s1 (InChI with fixed H layer), O=C1C=CC=CC=2C(=O)C3C4C=CC(C4)C3C12 (SMILES), C1([H])=C([H])C2=C(C(=O)C([H])=C1[H])C3([H])C4([H])C([H])=C([H])C([H])(C4([H])[H])C3([H])C2=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023248
title: NMR data for 2-{4-methyl-3-[(4-methylphenyl)sulfonyl]-5-phenyl-1,3-oxazolidin-2-yl}indan-1-one , oxazolidine, 2-(2,3-dihydro-1-oxo-1H-inden-2-yl)-4-methyl-3-[(4-methylphenyl)sulfonyl]-5-phenyl- , InChI=1S/C26H25NO4S/c1-17-12-14-21(15-13-17)32(29,30)27-18(2)25(19-8-4-3-5-9-19)31-26(27)23-16-20-10-6-7-11-22(20)24(23)28/h3-15,18,23,25-26H,16H2,1-2H3 (INChI), SNDKGEWACKPLAN-UHFFFAOYSA-N (InChI Key), InChI=1/C26H25NO4S/c1-17-12-14-21(15-13-17)32(29,30)27-18(2)25(19-8-4-3-5-9-19)31-26(27)23-16-20-10-6-7-11-22(20)24(23)28/h3-15,18,23,25-26H,16H2,1-2H3 (InChI with fixed H layer), O=C1c2ccccc2CC1C3OC(c4ccccc4)C(N3S(=O)(=O)c5ccc(cc5)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019368
title: NMR data for 2-phenylspiro[cyclopropane-1,5'-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridine] (non-preferred name) , InChI=1S/C19H14N2/c1-2-6-13(7-3-1)16-12-19(16)14-8-4-10-20-17(14)18-15(19)9-5-11-21-18/h1-11,16H,12H2 (INChI), LESGUFPAHJSYLK-UHFFFAOYSA-N (InChI Key), InChI=1/C19H14N2/c1-2-6-13(7-3-1)16-12-19(16)14-8-4-10-20-17(14)18-15(19)9-5-11-21-18/h1-11,16H,12H2 (InChI with fixed H layer), n1cccc2c1-c3ncccc3C24CC4c5ccccc5 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019083
title: NMR data for 3H-isoxazolo[3,4,5-ef][1,4]benzoxazepin-4(5H)-one , 3H-isoxazolo[3,4,5-ef][1,4]benzoxazepin-4(5H)-one , InChI=1S/C9H6N2O3/c12-7-4-13-5-2-1-3-6-8(5)9(10-7)11-14-6/h1-3H,4H2,(H,10,11,12) (INChI), ZCSFFCAARZWVOS-UHFFFAOYSA-N (InChI Key), InChI=1/C9H6N2O3/c12-7-4-13-5-2-1-3-6-8(5)9(10-7)11-14-6/h1-3H,4H2,(H,10,11,12)/f/h10H (InChI with fixed H layer), O=C1Nc2noc3cccc(OC1)c32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021603
title: NMR data for 1-[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)hexopyranosyl]pyridin-4(1H)-one , 4(1H)-pyridinone, 1-[2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)hexopyranosyl]- , InChI=1S/C31H47NO10/c1-28(2,3)24(34)38-17-19-20(40-25(35)29(4,5)6)21(41-26(36)30(7,8)9)22(42-27(37)31(10,11)12)23(39-19)32-15-13-18(33)14-16-32/h13-16,19-23H,17H2,1-12H3 (INChI), NWXFEEWADHZESE-UHFFFAOYSA-N (InChI Key), InChI=1/C31H47NO10/c1-28(2,3)24(34)38-17-19-20(40-25(35)29(4,5)6)21(41-26(36)30(7,8)9)22(42-27(37)31(10,11)12)23(39-19)32-15-13-18(33)14-16-32/h13-16,19-23H,17H2,1-12H3 (InChI with fixed H layer), O=C1C=CN(C=C1)C2OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C2OC(=O)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021910
title: NMR data for bicyclo[2.2.1]hept-5-en-2-yl acetate , bicyclo[2.2.1]hept-5-en-2-ol, acetate , InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3 (INChI), DRWRVXAXXGJZIO-UHFFFAOYSA-N (InChI Key), InChI=1/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3 (InChI with fixed H layer), O=C(OC1CC2C=CC1C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017667
title: NMR data for 6-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)furo[3,4-e][1,3]benzodioxol-8(6H)-one , furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)- , InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 (INChI), SZDGAZFTAUFFQH-UHFFFAOYSA-N (InChI Key), InChI=1/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 (InChI with fixed H layer), O=C1OC(c2ccc3OCOc3c12)C4c5cc(OC)c(OC)cc5CCN4C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018501
title: NMR data for ethyl 3-cyanopyrazolo[1,5-a]pyrido[3,4-e]pyrimidine-6-carboxylate , pyrazolo[1,5-a]pyrido[3,4-e]pyrimidine-6-carboxylic acid, 3-cyano-, ethyl ester , InChI=1S/C13H9N5O2/c1-2-20-13(19)11-9-7-16-12-8(5-14)6-17-18(12)10(9)3-4-15-11/h3-4,6-7H,2H2,1H3 (INChI), IRRLTABUNJEZSR-UHFFFAOYSA-N (InChI Key), InChI=1/C13H9N5O2/c1-2-20-13(19)11-9-7-16-12-8(5-14)6-17-18(12)10(9)3-4-15-11/h3-4,6-7H,2H2,1H3 (InChI with fixed H layer), N#Cc1cnn2c1ncc3c(nccc32)C(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017881
title: NMR data for 3-(4-chlorophenyl)-1-(2-furyl)-3-hydroxypropan-1-one , 1-propanone, 3-(4-chlorophenyl)-1-(2-furanyl)-3-hydroxy- , InChI=1S/C13H11ClO3/c14-10-5-3-9(4-6-10)11(15)8-12(16)13-2-1-7-17-13/h1-7,11,15H,8H2 (INChI), MYVBELKBLIJWMC-UHFFFAOYSA-N (InChI Key), InChI=1/C13H11ClO3/c14-10-5-3-9(4-6-10)11(15)8-12(16)13-2-1-7-17-13/h1-7,11,15H,8H2 (InChI with fixed H layer), O=C(c1occc1)CC(O)c2ccc(Cl)cc2 (SMILES)