cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10016322
title: NMR data for 2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione , spiro[benzofuran-2(3H),1'-cyclohex[2]ene]-3,4'-dione, 2',4,6-trimethoxy-6'-methyl- , InChI=1S/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3 (INChI), QPCYNIYZPDJCMB-UHFFFAOYSA-N (InChI Key), InChI=1/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3 (InChI with fixed H layer), O=C1C=C(OC)C2(Oc3cc(OC)cc(OC)c3C2=O)C(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017629
title: NMR data for octahydro-2H-quinolizin-1-ylmethanol , 2H-quinolizine-1-methanol, octahydro-, (1R)- , InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10?/m0/s1 (INChI), HDVAWXXJVMJBAR-RGURZIINSA-N (InChI Key), InChI=1/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10?/m0/s1 (InChI with fixed H layer), OCC1CCCN2CCCCC21 (SMILES), C1([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])O[H])C2([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016303
title: NMR data for cholest-5-en-3-ol , cholest-5-en-3-ol , InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 (INChI), HVYWMOMLDIMFJA-UHFFFAOYSA-N (InChI Key), InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 (InChI with fixed H layer), OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022293
title: NMR data for 2-isobutyl-1-[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)hexopyranosyl]-2,3-dihydropyridin-4(1H)-one , 4(1H)-pyridinone, 2,3-dihydro-2-(2-methylpropyl)-1-[2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)hexopyranosyl]- , InChI=1S/C35H57NO10/c1-20(2)17-21-18-22(37)15-16-36(21)27-26(46-31(41)35(12,13)14)25(45-30(40)34(9,10)11)24(44-29(39)33(6,7)8)23(43-27)19-42-28(38)32(3,4)5/h15-16,20-21,23-27H,17-19H2,1-14H3 (INChI), YHTFEEFPCUOEQS-UHFFFAOYSA-N (InChI Key), InChI=1/C35H57NO10/c1-20(2)17-21-18-22(37)15-16-36(21)27-26(46-31(41)35(12,13)14)25(45-30(40)34(9,10)11)24(44-29(39)33(6,7)8)23(43-27)19-42-28(38)32(3,4)5/h15-16,20-21,23-27H,17-19H2,1-14H3 (InChI with fixed H layer), O=C(OCC1OC(N2C=CC(=O)CC2CC(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016603
title: NMR data for 3-bromo-1,1,2-trichloropropane , propane, 3-bromo-1,1,2-trichloro- , InChI=1S/C3H4BrCl3/c4-1-2(5)3(6)7/h2-3H,1H2 (INChI), QWQIMUMELJEYMY-UHFFFAOYSA-N (InChI Key), InChI=1/C3H4BrCl3/c4-1-2(5)3(6)7/h2-3H,1H2 (InChI with fixed H layer), ClC(Cl)C(Cl)CBr (SMILES)
DOI: 10.18716/nmrshiftdb2/10021275
title: NMR data for 4-(2-hydroxyethyl)-8a-methoxy-3,4-dihydro-2H-1,4-benzoxazin-6(8aH)-one , 2H-1,4-benzoxazin-6(8aH)-one, 3,4-dihydro-4-(2-hydroxyethyl)-8a-methoxy- , InChI=1S/C11H15NO4/c1-15-11-3-2-9(14)8-10(11)12(4-6-13)5-7-16-11/h2-3,8,13H,4-7H2,1H3 (INChI), DIXUSHHOLRMFDE-UHFFFAOYSA-N (InChI Key), InChI=1/C11H15NO4/c1-15-11-3-2-9(14)8-10(11)12(4-6-13)5-7-16-11/h2-3,8,13H,4-7H2,1H3 (InChI with fixed H layer), O=C1C=CC2(OC)OCCN(C2=C1)CCO (SMILES)
DOI: 10.18716/nmrshiftdb2/10022777
title: NMR data for 2-isopropyl-5-methylcyclohexyl (2E)-2-cyano-3-phenylacrylate , 2-propenoic acid, 2-cyano-3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (2E)- , InChI=1S/C20H25NO2/c1-14(2)18-10-9-15(3)11-19(18)23-20(22)17(13-21)12-16-7-5-4-6-8-16/h4-8,12,14-15,18-19H,9-11H2,1-3H3/b17-12+ (INChI), BLBMMVKCLQNRJB-SFQUDFHCSA-N (InChI Key), InChI=1/C20H25NO2/c1-14(2)18-10-9-15(3)11-19(18)23-20(22)17(13-21)12-16-7-5-4-6-8-16/h4-8,12,14-15,18-19H,9-11H2,1-3H3/b17-12+ (InChI with fixed H layer), N#CC(=Cc1ccccc1)C(=O)OC2CC(C)CCC2C(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])OC(=O)C(=C([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022207
title: NMR data for N-acetylphenylalanylleucylprolyl-alpha-glutamylthreonyl-alpha-glutamyl-N-allylprolinamide , prolinamide, N-acetylphenylalanylleucylprolyl-alpha-glutamylthreonyl-alpha-glutamyl-N-2-propenyl- , InChI=1S/C44H64N8O13/c1-6-20-45-40(61)33-14-10-21-51(33)43(64)30(17-19-36(57)58)48-42(63)37(26(4)53)50-38(59)29(16-18-35(55)56)47-41(62)34-15-11-22-52(34)44(65)32(23-25(2)3)49-39(60)31(46-27(5)54)24-28-12-8-7-9-13-28/h6-9,12-13,25-26,29-34,37,53H,1,10-11,14-24H2,2-5H3,(H,45,61)(H,46,54)(H,47,62)(H,48,63)(H,49,60)(H,50,59)(H,55,56)(H,57,58) (INChI), IBKJMQVMZZTICO-UHFFFAOYSA-N (InChI Key), InChI=1/C44H64N8O13/c1-6-20-45-40(61)33-14-10-21-51(33)43(64)30(17-19-36(57)58)48-42(63)37(26(4)53)50-38(59)29(16-18-35(55)56)47-41(62)34-15-11-22-52(34)44(65)32(23-25(2)3)49-39(60)31(46-27(5)54)24-28-12-8-7-9-13-28/h6-9,12-13,25-26,29-34,37,53H,1,10-11,14-24H2,2-5H3,(H,45,61)(H,46,54)(H,47,62)(H,48,63)(H,49,60)(H,50,59)(H,55,56)(H,57,58)/f/h45-50,55,57H (InChI with fixed H layer), O=C(O)CCC(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C)Cc2ccccc2)CC(C)C)CCC1)C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC=C)CCC(=O)O)C(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023498
title: NMR data for 2-methyl-3,4-dihydronaphthalen-1(2H)-one , 1(2H)-naphthalenone, 3,4-dihydro-2-methyl- , InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3 (INChI), GANIBVZSZGNMNB-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2CCC1C (SMILES)
DOI: 10.5281/zenodo.3946871
title: ODP Leg 167, Hole 1018A - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10018341
title: NMR data for 5-(3,4-dihydro-2H-pyran-6-yl)pentan-2-ol , 2H-pyran-6-butanol, 3,4-dihydro-alpha-methyl- , InChI=1S/C10H18O2/c1-9(11)5-4-7-10-6-2-3-8-12-10/h6,9,11H,2-5,7-8H2,1H3 (INChI), NZFDBUOTDSYQJY-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O2/c1-9(11)5-4-7-10-6-2-3-8-12-10/h6,9,11H,2-5,7-8H2,1H3 (InChI with fixed H layer), OC(C)CCCC=1OCCCC1 (SMILES)
DOI: 10.5281/zenodo.3946870
title: ODP Leg 167, Hole 1018A - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10016286
title: NMR data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol , 3-cyclohexene-1-methanol, alpha,alpha,4-trimethyl- , InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 (INChI), WUOACPNHFRMFPN-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 (InChI with fixed H layer), OC(C)(C)C1CC=C(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022414
title: NMR data for 2-{allyl[(2-nitrophenyl)sulfonyl]amino}-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide , butanamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2-nitrophenyl)sulfonyl]-2-propenylamino]- , InChI=1S/C23H29N3O7S/c1-5-15-25(34(30,31)22-10-8-7-9-19(22)26(28)29)18(6-2)23(27)24-14-13-17-11-12-20(32-3)21(16-17)33-4/h5,7-12,16,18H,1,6,13-15H2,2-4H3,(H,24,27) (INChI), IPRZGCVDVGWNCU-UHFFFAOYSA-N (InChI Key), InChI=1/C23H29N3O7S/c1-5-15-25(34(30,31)22-10-8-7-9-19(22)26(28)29)18(6-2)23(27)24-14-13-17-11-12-20(32-3)21(16-17)33-4/h5,7-12,16,18H,1,6,13-15H2,2-4H3,(H,24,27)/f/h24H (InChI with fixed H layer), O=C(NCCc1ccc(OC)c(OC)c1)C(N(CC=C)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022771
title: NMR data for 1,4-dibromo-2-[(3,7-dimethyloctyl)sulfonyl]benzene , benzene, 1,4-dibromo-2-[(3,7-dimethyloctyl)sulfonyl]- , InChI=1S/C16H24Br2O2S/c1-12(2)5-4-6-13(3)9-10-21(19,20)16-11-14(17)7-8-15(16)18/h7-8,11-13H,4-6,9-10H2,1-3H3 (INChI), LVFMBGFZRIZNMU-UHFFFAOYSA-N (InChI Key), InChI=1/C16H24Br2O2S/c1-12(2)5-4-6-13(3)9-10-21(19,20)16-11-14(17)7-8-15(16)18/h7-8,11-13H,4-6,9-10H2,1-3H3 (InChI with fixed H layer), O=S(=O)(c1cc(Br)ccc1Br)CCC(C)CCCC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023252
title: NMR data for rel-(2R,3'R)-3'-(4-chlorophenyl)spiro[indene-2,2'-oxiran]-1(3H)-one , spiro[2H-indene-2,2'-oxiran]-1(3H)-one, 3'-(4-chlorophenyl)-, (2R,3'R)- , InChI=1S/C16H11ClO2/c17-12-7-5-10(6-8-12)15-16(19-15)9-11-3-1-2-4-13(11)14(16)18/h1-8,15H,9H2/t15-,16+/m1/s1 (INChI), UKNPEXALSJHZHE-CVEARBPZSA-N (InChI Key), InChI=1/C16H11ClO2/c17-12-7-5-10(6-8-12)15-16(19-15)9-11-3-1-2-4-13(11)14(16)18/h1-8,15H,9H2/t15-,16+/m1/s1 (InChI with fixed H layer), O=C1c2ccccc2CC31OC3c4ccc(Cl)cc4 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])C(=O)C3(C2([H])[H])C([H])(C4=C([H])C([H])=C(C([H])=C4[H])Cl)O3 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018529
title: NMR data for [3-(5-vinylcyclopent-2-en-1-yl)oxiran-2-yl]methanol , 2-oxiranemethanol, 3-(5-ethenyl-2-cyclopenten-1-yl)- , InChI=1S/C10H14O2/c1-2-7-4-3-5-8(7)10-9(6-11)12-10/h2-3,5,7-11H,1,4,6H2 (INChI), DCFIEMBXQIPZEZ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O2/c1-2-7-4-3-5-8(7)10-9(6-11)12-10/h2-3,5,7-11H,1,4,6H2 (InChI with fixed H layer), OCC1OC1C2C=CCC2C=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017671
title: NMR data for 1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline , 4H-dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl- , InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 (INChI), ORJVQPIHKOARKV-UHFFFAOYSA-N (InChI Key), InChI=1/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 (InChI with fixed H layer), O(c1cc2c3c(c1OC)-c4ccccc4CC3N(C)CC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018239
title: NMR data for 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine , piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]- , InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 (INChI), XMAYWYJOQHXEEK-UHFFFAOYSA-N (InChI Key), InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 (InChI with fixed H layer), O=C(N1CCN(c2ccc(OCC3OC(OC3)(c4ccc(Cl)cc4Cl)Cn5cncc5)cc2)CC1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018787
title: NMR data for 3,3a,6,6a-tetrahydropentalene-1-carbonitrile , 1-pentalenecarbonitrile, 3,3a,6,6a-tetrahydro- , InChI=1S/C9H9N/c10-6-8-5-4-7-2-1-3-9(7)8/h1-2,5,7,9H,3-4H2 (INChI), YETVUUCSMBOQKU-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9N/c10-6-8-5-4-7-2-1-3-9(7)8/h1-2,5,7,9H,3-4H2 (InChI with fixed H layer), N#CC1=CCC2C=CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018209
title: NMR data for ethyl 1-(4-chlorophenyl)-5-methoxy-2-oxo-1,2-dihydropyrrolo[4,3,2-ij]isoquinoline-7-carboxylate , pyrrolo[4,3,2-ij]isoquinoline-7-carboxylic acid, 1-(4-chlorophenyl)-1,2-dihydro-5-methoxy-2-oxo-, ethyl ester , InChI=1S/C20H15ClN2O4/c1-3-27-20(25)15-10-14-16(26-2)9-8-13-17(14)18(22-15)23(19(13)24)12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3 (INChI), MRWPXCSROMLFBD-UHFFFAOYSA-N (InChI Key), InChI=1/C20H15ClN2O4/c1-3-27-20(25)15-10-14-16(26-2)9-8-13-17(14)18(22-15)23(19(13)24)12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3 (InChI with fixed H layer), O=C(OCC)c1nc2c3c(ccc(OC)c3c1)C(=O)N2c4ccc(Cl)cc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017898
title: NMR data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl acetate , 2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, 7-acetate , InChI=1S/C17H16O7/c1-8(18)23-10-5-13(20)11-7-15(22)17(24-16(11)6-10)9-2-3-12(19)14(21)4-9/h2-6,15,17,19-22H,7H2,1H3 (INChI), VGWXIXIMKWXUOM-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O7/c1-8(18)23-10-5-13(20)11-7-15(22)17(24-16(11)6-10)9-2-3-12(19)14(21)4-9/h2-6,15,17,19-22H,7H2,1H3 (InChI with fixed H layer), O=C(Oc1cc(O)c2c(OC(c3ccc(O)c(O)c3)C(O)C2)c1)C (SMILES)
DOI: 10.5281/zenodo.3946873
title: ODP Leg 167, Hole 1019C - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10018620
title: NMR data for 3-methoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol , 6H-dibenzo[a,g]quinolizine-2,9-diol, 5,8,13,13a-tetrahydro-3-methoxy- , InChI=1S/C18H19NO3/c1-22-18-8-12-5-6-19-10-14-11(3-2-4-16(14)20)7-15(19)13(12)9-17(18)21/h2-4,8-9,15,20-21H,5-7,10H2,1H3 (INChI), XYGPDXJMMAHCFZ-UHFFFAOYSA-N (InChI Key), InChI=1/C18H19NO3/c1-22-18-8-12-5-6-19-10-14-11(3-2-4-16(14)20)7-15(19)13(12)9-17(18)21/h2-4,8-9,15,20-21H,5-7,10H2,1H3 (InChI with fixed H layer), Oc1cccc2c1CN3CCc4cc(OC)c(O)cc4C3C2 (SMILES)
DOI: 10.5281/zenodo.3946872
title: ODP Leg 167, Hole 1019C - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10018058
title: NMR data for 2-methyl-2,6-dihydropyrazolo[4,3-c]phenothiazine , pyrazolo[4,3-c]phenothiazine, 2,6-dihydro-2-methyl- , InChI=1S/C14H11N3S/c1-17-8-9-6-7-11-14(13(9)16-17)18-12-5-3-2-4-10(12)15-11/h2-8,15H,1H3 (INChI), HJQIGQQQGJPOBE-UHFFFAOYSA-N (InChI Key), InChI=1/C14H11N3S/c1-17-8-9-6-7-11-14(13(9)16-17)18-12-5-3-2-4-10(12)15-11/h2-8,15H,1H3 (InChI with fixed H layer), n1c2c(ccc3Nc4ccccc4Sc23)cn1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017610
title: NMR data for 3,6,9-tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl acetate , azuleno[4,5-b]furan-2(3H)-one, 4-(acetyloxy)decahydro-3,6,9-tris(methylene)- , InChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h12-16H,1-3,5-7H2,4H3 (INChI), CUWFJPQKQVXKCT-UHFFFAOYSA-N (InChI Key), InChI=1/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h12-16H,1-3,5-7H2,4H3 (InChI with fixed H layer), O=C1OC2C(C1=C)C(OC(=O)C)CC(=C)C3CCC(=C)C23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017611
title: NMR data for 4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol (non-preferred name) , 6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 4,5-dimethoxy- , InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3 (INChI), QFJUYMMIBFBOJY-UHFFFAOYSA-N (InChI Key), InChI=1/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3 (InChI with fixed H layer), OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4(C)CCC(C14)C5(OC(C)(C)CCC5)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019060
title: NMR data for 9a-{[tert-butyl(dimethyl)silyl]oxy}-3-(trifluoromethyl)-4a,5,9,9a-tetrahydro-4H-oxepino[3,4-e][1,2]oxazine , 4H-oxepino[3,4-e]-1,2-oxazine, 9a-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4a,5,9,9a-tetrahydro-3-(trifluoromethyl)- , InChI=1S/C15H24F3NO3Si/c1-13(2,3)23(4,5)22-14-7-6-8-20-10-11(14)9-12(19-21-14)15(16,17)18/h6,8,11H,7,9-10H2,1-5H3 (INChI), VNUXPSYEWOGAJB-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24F3NO3Si/c1-13(2,3)23(4,5)22-14-7-6-8-20-10-11(14)9-12(19-21-14)15(16,17)18/h6,8,11H,7,9-10H2,1-5H3 (InChI with fixed H layer), FC(F)(F)C1=NOC2(O[Si](C)(C)C(C)(C)C)CC=COCC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018249
title: NMR data for 11-(9H-beta-carbolin-9-yl)-5H-indolo[3,2-b]quinoline , 5H-quindoline, 11-(9H-pyrido[3,4-b]indol-9-yl)- , InChI=1S/C26H16N4/c1-4-10-20-18(8-1)24-25(29-20)26(19-9-2-5-11-21(19)28-24)30-22-12-6-3-7-16(22)17-13-14-27-15-23(17)30/h1-15,28H (INChI), LQQXCDASUVQMHD-UHFFFAOYSA-N (InChI Key), InChI=1/C26H16N4/c1-4-10-20-18(8-1)24-25(29-20)26(19-9-2-5-11-21(19)28-24)30-22-12-6-3-7-16(22)17-13-14-27-15-23(17)30/h1-15,28H (InChI with fixed H layer), n1ccc2c3ccccc3n(c2c1)C4=C5N=c6ccccc6=C5Nc7ccccc74 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019325
title: NMR data for 1a,9b-dihydrooxireno[f]-1,10-phenanthroline , oxireno[f][1,10]phenanthroline, 1a,9b-dihydro- , InChI=1S/C12H8N2O/c1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12/h1-6,11-12H (INChI), GGQHROHZSIPVQE-UHFFFAOYSA-N (InChI Key), InChI=1/C12H8N2O/c1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12/h1-6,11-12H (InChI with fixed H layer), n1cccc2c1-c3ncccc3C4OC24 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022986
title: NMR data for 4-methoxy-1,3-oxazolidin-2-one , 2-oxazolidinone, 4-methoxy- , InChI=1S/C4H7NO3/c1-7-3-2-8-4(6)5-3/h3H,2H2,1H3,(H,5,6) (INChI), DQEHFINNXNPZBV-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7NO3/c1-7-3-2-8-4(6)5-3/h3H,2H2,1H3,(H,5,6)/f/h5H (InChI with fixed H layer), O=C1OCC(OC)N1 (SMILES)
DOI: 10.5281/zenodo.3946875
title: ODP Leg 167, Hole 1020B - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10023688
title: NMR data for 1-(2H-1,2,3-benzotriazol-2-yl)-2-methylpropan-1-ol , 2H-1,2,3-benzotriazole-2-methanol, alpha-(1-methylethyl)- , InChI=1S/C10H13N3O/c1-7(2)10(14)13-11-8-5-3-4-6-9(8)12-13/h3-7,10,14H,1-2H3 (INChI), GOUFSHMDCJCGDB-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13N3O/c1-7(2)10(14)13-11-8-5-3-4-6-9(8)12-13/h3-7,10,14H,1-2H3 (InChI with fixed H layer), OC(n1nc2ccccc2n1)C(C)C (SMILES)
DOI: 10.5281/zenodo.3946874
title: ODP Leg 167, Hole 1020B - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10016160
title: NMR data for 1-oxa-7-thiaspiro[5.5]undecane , 1-oxa-7-thiaspiro[5.5]undecane , InChI=1S/C9H16OS/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2 (INChI), KDLDBXLHJKFTMC-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16OS/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2 (InChI with fixed H layer), O1CCCCC12SCCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023475
title: NMR data for (2-bromo-2-phenylethyl)(2,4,6-trichlorophenyl)diazene oxide , benzene, 2-[(2-bromo-2-phenylethyl)-NNO-azoxy]-1,3,5-trichloro- , InChI=1S/C14H10BrCl3N2O/c15-11(9-4-2-1-3-5-9)8-19-20(21)14-12(17)6-10(16)7-13(14)18/h1-7,11H,8H2/b20-19- (INChI), XZOQIWDWSSOEQL-VXPUYCOJSA-N (InChI Key), InChI=1/C14H10BrCl3N2O/c15-11(9-4-2-1-3-5-9)8-19-20(21)14-12(17)6-10(16)7-13(14)18/h1-7,11H,8H2/b20-19- (InChI with fixed H layer), [O-][N+](=NCC(Br)c1ccccc1)c2c(Cl)cc(Cl)cc2Cl (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])(C([H])([H])N=[N+](C2=C(C([H])=C(C([H])=C2Cl)Cl)Cl)[O-])Br (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022377
title: NMR data for N-{[5-(dimethylamino)-1-naphthyl]sulfonyl}leucylalanylalanylleucyl-1-(tert-butoxycarbonyl)tryptophan , tryptophan, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]leucylalanylalanylleucyl-1-[(1,1-dimethylethoxy)carbonyl]- , InChI=1S/C46H63N7O10S/c1-26(2)22-34(42(56)50-36(44(58)59)24-30-25-53(45(60)63-46(7,8)9)38-19-13-12-16-31(30)38)49-41(55)29(6)47-40(54)28(5)48-43(57)35(23-27(3)4)51-64(61,62)39-21-15-17-32-33(39)18-14-20-37(32)52(10)11/h12-21,25-29,34-36,51H,22-24H2,1-11H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56)(H,58,59) (INChI), WGQYODWRYLEQEU-UHFFFAOYSA-N (InChI Key), InChI=1/C46H63N7O10S/c1-26(2)22-34(42(56)50-36(44(58)59)24-30-25-53(45(60)63-46(7,8)9)38-19-13-12-16-31(30)38)49-41(55)29(6)47-40(54)28(5)48-43(57)35(23-27(3)4)51-64(61,62)39-21-15-17-32-33(39)18-14-20-37(32)52(10)11/h12-21,25-29,34-36,51H,22-24H2,1-11H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56)(H,58,59)/f/h47-50,58H (InChI with fixed H layer), O=C(OC(C)(C)C)n1cc(c2ccccc21)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)c3cccc4c3cccc4N(C)C)CC(C)C)C)C)CC(C)C)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018191
title: NMR data for diethyl 5-methyl-4,5-dihydroisoxazole-3,5-dicarboxylate , 3,5-isoxazoledicarboxylic acid, 4,5-dihydro-5-methyl-, diethyl ester , InChI=1S/C10H15NO5/c1-4-14-8(12)7-6-10(3,16-11-7)9(13)15-5-2/h4-6H2,1-3H3 (INChI), WLMCNCXVTRFYTE-UHFFFAOYSA-N (InChI Key), InChI=1/C10H15NO5/c1-4-14-8(12)7-6-10(3,16-11-7)9(13)15-5-2/h4-6H2,1-3H3 (InChI with fixed H layer), O=C(OCC)C1=NOC(C(=O)OCC)(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018491
title: NMR data for [3-(acetylamino)-5-methyl-1H-1,2,4-triazol-1-yl](pyridin-4-yl)methyl acetate , acetamide, N-[1-[(acetyloxy)-4-pyridinylmethyl]-5-methyl-1H-1,2,4-triazol-3-yl]- , InChI=1S/C13H15N5O3/c1-8-15-13(16-9(2)19)17-18(8)12(21-10(3)20)11-4-6-14-7-5-11/h4-7,12H,1-3H3,(H,16,17,19) (INChI), IFDKWLYDYWLXQG-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15N5O3/c1-8-15-13(16-9(2)19)17-18(8)12(21-10(3)20)11-4-6-14-7-5-11/h4-7,12H,1-3H3,(H,16,17,19)/f/h16H (InChI with fixed H layer), O=C(OC(c1ccncc1)n2nc(nc2C)NC(=O)C)C (SMILES)
DOI: 10.5281/zenodo.3946877
title: ODP Leg 167, Hole 1022C - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10022171
title: NMR data for N-[(1E)-phenylmethylene]prop-2-en-1-amine , 2-propen-1-amine, N-[(1E)-phenylmethylene]- , InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7,9H,1,8H2/b11-9+ (INChI), GXFNRLVWKGAVGK-PKNBQFBNSA-N (InChI Key), InChI=1/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7,9H,1,8H2/b11-9+ (InChI with fixed H layer), N(=Cc1ccccc1)CC=C (SMILES), C([H])([H])=C([H])C([H])([H])N=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H] (chiral SMILES)
DOI: 10.5281/zenodo.3946876
title: ODP Leg 167, Hole 1022C - 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 167: California Margin
DOI: 10.18716/nmrshiftdb2/10016533
title: NMR data for tricyclo[9.3.1.1~4,8~]hexadeca-1(15),4(16),5,7,11,13-hexaene , tricyclo[9.3.1.1~4,8~]hexadeca-1(15),4,6,8(16),11,13-hexaene , InChI=1S/C16H16/c1-3-13-7-9-15-5-2-6-16(12-15)10-8-14(4-1)11-13/h1-6,11-12H,7-10H2 (INChI), COTONUHLIMVDNV-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16/c1-3-13-7-9-15-5-2-6-16(12-15)10-8-14(4-1)11-13/h1-6,11-12H,7-10H2 (InChI with fixed H layer), c1cc2cc(c1)CCc3cccc(c3)CC2 (SMILES)