cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10009236
title: NMR data for 4-methyl-1,3-oxathiolane , 1,3-oxathiolane, 4-methyl- , InChI=1S/C4H8OS/c1-4-2-5-3-6-4/h4H,2-3H2,1H3 (INChI), VZPMQMFWLAVHPC-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8OS/c1-4-2-5-3-6-4/h4H,2-3H2,1H3 (InChI with fixed H layer), O1CSC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019056
title: NMR data for rel-(3aR,4R,7S,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3,8-trione , 4,7-methano-1H-isoindole-1,3,8(2H)-trione, hexahydro-, (3aR,4R,7S,7aS)- , InChI=1S/C9H9NO3/c11-7-3-1-2-4(7)6-5(3)8(12)10-9(6)13/h3-6H,1-2H2,(H,10,12,13)/t3-,4+,5-,6+ (INChI), ROJPNLMELFFFPY-FBXFSONDSA-N (InChI Key), InChI=1/C9H9NO3/c11-7-3-1-2-4(7)6-5(3)8(12)10-9(6)13/h3-6H,1-2H2,(H,10,12,13)/t3-,4+,5-,6+/f/h10H (InChI with fixed H layer), O=C1NC(=O)C2C3C(=O)C(CC3)C12 (SMILES), C1([H])([H])C([H])([H])C2([H])C3([H])C([H])(C1([H])C2=O)C(=O)N([H])C3=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019144
title: NMR data for 4-methoxy-2-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-3,5-dimethylpyridinium , 1H-benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, conjugate monoacid , InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/p+1 (INChI), SUBDBMMJDZJVOS-UHFFFAOYSA-O (InChI Key), InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/p+1/fC17H20N3O3S/h18-19H/q+1 (InChI with fixed H layer), O=S(c1nc2cc(OC)ccc2[nH]1)Cc3[nH+]cc(c(OC)c3C)C (SMILES), C([H])([H])([H])C1=C(C(=C(C([H])([H])S(=O)C2=NC3=C(C([H])=C([H])C(=C3[H])OC([H])([H])[H])N2[H])[N+]([H])=C1[H])C([H])([H])[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018624
title: NMR data for 3-methoxy-8-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,11-diol , 6H-dibenzo[a,g]quinolizine-2,11-diol, 5,8,13,13a-tetrahydro-3-methoxy-8-methyl- , InChI=1S/C19H21NO3/c1-11-15-4-3-14(21)7-13(15)8-17-16-10-18(22)19(23-2)9-12(16)5-6-20(11)17/h3-4,7,9-11,17,21-22H,5-6,8H2,1-2H3 (INChI), FCUGSUBRXANTIA-UHFFFAOYSA-N (InChI Key), InChI=1/C19H21NO3/c1-11-15-4-3-14(21)7-13(15)8-17-16-10-18(22)19(23-2)9-12(16)5-6-20(11)17/h3-4,7,9-11,17,21-22H,5-6,8H2,1-2H3 (InChI with fixed H layer), Oc1ccc2c(c1)CC3c4cc(O)c(OC)cc4CCN3C2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023420
title: NMR data for 1-hydroxy-2,10,11-trimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione , 4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 1-hydroxy-2,10,11-trimethoxy-6-methyl- , InChI=1S/C20H17NO6/c1-21-11-7-9-5-6-12(25-2)19(27-4)14(9)16-15(11)10(17(22)20(21)24)8-13(26-3)18(16)23/h5-8,23H,1-4H3 (INChI), IPVCTRCEGQBADX-UHFFFAOYSA-N (InChI Key), InChI=1/C20H17NO6/c1-21-11-7-9-5-6-12(25-2)19(27-4)14(9)16-15(11)10(17(22)20(21)24)8-13(26-3)18(16)23/h5-8,23H,1-4H3 (InChI with fixed H layer), O=C1C(=O)N(c2cc3ccc(OC)c(OC)c3c4c(O)c(OC)cc1c42)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022936
title: NMR data for tert-butyl 4-[5-(acetyloxy)-4-oxo-3,4-dihydro-2H-pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate , 3-oxazolidinecarboxylic acid, 4-[5-(acetyloxy)-3,4-dihydro-4-oxo-2H-pyran-2-yl]-2,2-dimethyl-, 1,1-dimethylethyl ester , InChI=1S/C17H25NO7/c1-10(19)24-14-9-22-13(7-12(14)20)11-8-23-17(5,6)18(11)15(21)25-16(2,3)4/h9,11,13H,7-8H2,1-6H3 (INChI), CFTQKLKRVMRVEG-UHFFFAOYSA-N (InChI Key), InChI=1/C17H25NO7/c1-10(19)24-14-9-22-13(7-12(14)20)11-8-23-17(5,6)18(11)15(21)25-16(2,3)4/h9,11,13H,7-8H2,1-6H3 (InChI with fixed H layer), O=C(OC(C)(C)C)N1C(COC1(C)C)C2OC=C(OC(=O)C)C(=O)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021824
title: NMR data for 7,8,9,10-tetrahydrodibenzo[b,h]biphenylene-5,12-dicarbonitrile , dibenzo[b,h]biphenylene-5,12-dicarbonitrile, 7,8,9,10-tetrahydro- , InChI=1S/C22H14N2/c23-11-19-15-7-3-4-8-16(15)20(12-24)22-18-10-14-6-2-1-5-13(14)9-17(18)21(19)22/h3-4,7-10H,1-2,5-6H2 (INChI), QACWYHZOEDQENE-UHFFFAOYSA-N (InChI Key), InChI=1/C22H14N2/c23-11-19-15-7-3-4-8-16(15)20(12-24)22-18-10-14-6-2-1-5-13(14)9-17(18)21(19)22/h3-4,7-10H,1-2,5-6H2 (InChI with fixed H layer), N#Cc1c2ccccc2c(C#N)c3-c4cc5c(cc4-c13)CCCC5 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023069
title: NMR data for methyl 4,6-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-4,6-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-8(2)9-6-11(13(15)16-3)12(14)10(9)5-7/h4-5,11H,6H2,1-3H3 (INChI), BTQIHNOOOMMHMO-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-8(2)9-6-11(13(15)16-3)12(14)10(9)5-7/h4-5,11H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2cc(cc(c2C1)C)C (SMILES)
DOI: 10.5281/zenodo.3946867
title: ODP Leg 167, Hole 1014A - 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: 10.5281/zenodo.3946866
title: ODP Leg 167, Hole 1014A - 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/nmrshiftdb2/10018483
title: NMR data for rel-(4aR,5S,8R,8aS)-2,3,4a,5,8,8a-hexahydro-5,8-ethano-1,4-benzodioxine , 5,8-ethano-1,4-benzodioxin, 2,3,4a,5,8,8a-hexahydro-, (4aR,5S,8R,8aS)- , InChI=1S/C10H14O2/c1-2-8-4-3-7(1)9-10(8)12-6-5-11-9/h1-2,7-10H,3-6H2/t7-,8+,9-,10+ (INChI), RUPIHVPZKSIQKI-YNFQOJQRSA-N (InChI Key), InChI=1/C10H14O2/c1-2-8-4-3-7(1)9-10(8)12-6-5-11-9/h1-2,7-10H,3-6H2/t7-,8+,9-,10+ (InChI with fixed H layer), O1CCOC2C1C3C=CC2CC3 (SMILES), C1([H])=C([H])C2([H])C([H])([H])C([H])([H])C1([H])C3([H])C2([H])OC([H])([H])C([H])([H])O3 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017748
title: NMR data for 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol , 6H-dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl- , InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 (INChI), CYQFCXCEBYINGO-UHFFFAOYSA-N (InChI Key), InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 (InChI with fixed H layer), Oc1cc(cc2OC(C)(C)C3CCC(=CC3c12)C)CCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018930
title: NMR data for 2-(methylsulfinyl)-5-phenyl-4-(2-thienyl)-1,3-thiazole , thiazole, 2-(methylsulfinyl)-5-phenyl-4-(2-thienyl)- , InChI=1S/C14H11NOS3/c1-19(16)14-15-12(11-8-5-9-17-11)13(18-14)10-6-3-2-4-7-10/h2-9H,1H3 (INChI), HYMPNRJNQRKEQZ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H11NOS3/c1-19(16)14-15-12(11-8-5-9-17-11)13(18-14)10-6-3-2-4-7-10/h2-9H,1H3 (InChI with fixed H layer), O=S(c1nc(-c2sccc2)c(s1)-c3ccccc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022731
title: NMR data for 2-chloro-3-phenylpentanoic acid , benzenepropanoic acid, alpha-chloro-beta-ethyl- , InChI=1S/C11H13ClO2/c1-2-9(10(12)11(13)14)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14) (INChI), YGPKIZTXQVIYGM-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13ClO2/c1-2-9(10(12)11(13)14)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)/f/h13H (InChI with fixed H layer), O=C(O)C(Cl)C(c1ccccc1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016479
title: NMR data for spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,5-diene , spiro[bicyclo[2.2.1]hepta-2,5-diene-7,1'-cyclopropane] , InChI=1S/C9H10/c1-2-8-4-3-7(1)9(8)5-6-9/h1-4,7-8H,5-6H2 (INChI), RKSNUTXXPOMTIF-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10/c1-2-8-4-3-7(1)9(8)5-6-9/h1-4,7-8H,5-6H2 (InChI with fixed H layer), C1=CC2C=CC1C32CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018631
title: NMR data for 12,13-dihydroxypodocarpa-8,11,13-trien-7-one , 9(1H)-phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6,7-dihydroxy-1,1,4a-trimethyl- , InChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3 (INChI), JMBKXUYCBVKSSY-UHFFFAOYSA-N (InChI Key), InChI=1/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3 (InChI with fixed H layer), O=C1c2cc(O)c(O)cc2C3(C)CCCC(C)(C)C3C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017661
title: NMR data for N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide , ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-6-methyl- , InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 (INChI), VAYOSLLFUXYJDT-UHFFFAOYSA-N (InChI Key), InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 (InChI with fixed H layer), O=C(N(CC)CC)C1C=C2c3cccc4[nH]cc(c43)CC2N(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019267
title: NMR data for N-[2-[4-(2-cyanoethoxy)phenyl]-2-hydroxy-1-(hydroxymethyl)ethyl]formamide , formamide, [2-[4-(2-cyanoethoxy)phenyl]-2-hydroxy-1-(hydroxymethyl)ethyl]- , InChI=1S/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17) (INChI), JJOCQIWGYDLOEN-UHFFFAOYSA-N (InChI Key), InChI=1/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17)/f/h15H (InChI with fixed H layer), N#CCCOc1ccc(cc1)C(O)C(NC=O)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10023071
title: NMR data for methyl 5,6-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-5,6-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-9-6-11(13(15)16-3)12(14)10(9)5-8(7)2/h4-5,11H,6H2,1-3H3 (INChI), UZOBDJUFZPSIMR-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-9-6-11(13(15)16-3)12(14)10(9)5-8(7)2/h4-5,11H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2cc(c(cc2C1)C)C (SMILES)
DOI: 10.5281/zenodo.3946865
title: ODP Leg 167, Hole 1011B - 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/nmrshiftdb2/10018793
title: NMR data for 2-methyl-2-phenyl-2H-azirene , 2H-azirine, 2-methyl-2-phenyl- , InChI=1S/C9H9N/c1-9(7-10-9)8-5-3-2-4-6-8/h2-7H,1H3 (INChI), USGFASWUSRYTBP-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9N/c1-9(7-10-9)8-5-3-2-4-6-8/h2-7H,1H3 (InChI with fixed H layer), N1=CC1(c2ccccc2)C (SMILES)
DOI: 10.5281/zenodo.3946864
title: ODP Leg 167, Hole 1011B - 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/nmrshiftdb2/10021800
title: NMR data for diethyl (1-isopropylprop-2-en-1-yl)malonate , propanedioic acid, [1-(1-methylethyl)-2-propenyl]-, diethyl ester , InChI=1S/C13H22O4/c1-6-10(9(4)5)11(12(14)16-7-2)13(15)17-8-3/h6,9-11H,1,7-8H2,2-5H3 (INChI), FPHJAAYGTDRDEE-UHFFFAOYSA-N (InChI Key), InChI=1/C13H22O4/c1-6-10(9(4)5)11(12(14)16-7-2)13(15)17-8-3/h6,9-11H,1,7-8H2,2-5H3 (InChI with fixed H layer), O=C(OCC)C(C(=O)OCC)C(C=C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022953
title: NMR data for 2,3,6,9-tetrahydro-5H,7H-[1,3]thiazolo[3,2-a]thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-5-one , 5H,7H-thiazolo[3,2-a]thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-5-one, 2,3,6,9-tetrahydro- , InChI=1S/C11H10N2OS3/c14-10-8-6-1-3-15-5-7(6)17-9(8)12-11-13(10)2-4-16-11/h1-5H2 (INChI), GAWHJXHEJSRVMC-UHFFFAOYSA-N (InChI Key), InChI=1/C11H10N2OS3/c14-10-8-6-1-3-15-5-7(6)17-9(8)12-11-13(10)2-4-16-11/h1-5H2 (InChI with fixed H layer), O=C1c2c(N=C3SCCN31)sc4c2CCSC4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10015802
title: NMR data for 2-iodobicyclo[2.2.1]heptane , bicyclo[2.2.1]heptane, 2-iodo- , InChI=1S/C7H11I/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2 (INChI), IUXVGOYYSBDCSW-UHFFFAOYSA-N (InChI Key), InChI=1/C7H11I/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2 (InChI with fixed H layer), IC1CC2CCC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016346
title: NMR data for 4-amino-1-pentofuranosylpyrimidin-2(1H)-one , 2(1H)-pyrimidinone, 4-amino-1-pentofuranosyl- , InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) (INChI), UHDGCWIWMRVCDJ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/f/h10H2 (InChI with fixed H layer), O=C1N=C(N)C=CN1C2OC(CO)C(O)C2O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018358
title: NMR data for 5-chloro-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one , 4H-imidazol-4-one, 5-chloro-3,5-dihydro-2-phenyl-5-(trifluoromethyl)- , InChI=1S/C10H6ClF3N2O/c11-9(10(12,13)14)8(17)15-7(16-9)6-4-2-1-3-5-6/h1-5H,(H,15,16,17) (INChI), VIKIABWYAOMHSJ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H6ClF3N2O/c11-9(10(12,13)14)8(17)15-7(16-9)6-4-2-1-3-5-6/h1-5H,(H,15,16,17)/f/h15H (InChI with fixed H layer), O=C1NC(=NC1(Cl)C(F)(F)F)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017878
title: NMR data for 1-(2-furyl)-3-hydroxy-4-methylpentan-1-one , 1-pentanone, 1-(2-furanyl)-3-hydroxy-4-methyl- , InChI=1S/C10H14O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7-8,11H,6H2,1-2H3 (INChI), PPQLKTADSCGYKM-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7-8,11H,6H2,1-2H3 (InChI with fixed H layer), O=C(c1occc1)CC(O)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018606
title: NMR data for 6-bromo-5,5-dichlorospiro[2.3]hexan-4-one , spiro[2.3]hexan-4-one, 6-bromo-5,5-dichloro- , InChI=1S/C6H5BrCl2O/c7-3-5(1-2-5)4(10)6(3,8)9/h3H,1-2H2 (INChI), HUUDGUDBSJSHMJ-UHFFFAOYSA-N (InChI Key), InChI=1/C6H5BrCl2O/c7-3-5(1-2-5)4(10)6(3,8)9/h3H,1-2H2 (InChI with fixed H layer), O=C1C(Cl)(Cl)C(Br)C12CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017896
title: NMR data for 4-[3-(acetyloxy)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,2-phenylene diacetate , 2H-1-benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3-acetate , InChI=1S/C21H20O9/c1-10(22)27-17-5-4-13(6-19(17)28-11(2)23)21-20(29-12(3)24)9-15-16(26)7-14(25)8-18(15)30-21/h4-8,20-21,25-26H,9H2,1-3H3 (INChI), NYYDRUUBYOPREJ-UHFFFAOYSA-N (InChI Key), InChI=1/C21H20O9/c1-10(22)27-17-5-4-13(6-19(17)28-11(2)23)21-20(29-12(3)24)9-15-16(26)7-14(25)8-18(15)30-21/h4-8,20-21,25-26H,9H2,1-3H3 (InChI with fixed H layer), O=C(Oc1ccc(cc1OC(=O)C)C2Oc3cc(O)cc(O)c3CC2OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017746
title: NMR data for 5-(1,2-dithiolan-3-yl)pentanoato , 1,2-dithiolane-3-pentanoic acid , InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) (INChI), AGBQKNBQESQNJD-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H (InChI with fixed H layer), O=C(O)CCCCC1SSCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019055
title: NMR data for rel-(3aR,4R,7S,7aS)-2-benzyl-8-(1-methylethylidene)hexahydro-1H-4,7-methanoisoindole-1,3-dione , 4,7-methano-1H-isoindole-1,3(2H)-dione, hexahydro-8-(1-methylethylidene)-2-(phenylmethyl)-, (3aR,4R,7S,7aS)- , InChI=1S/C19H21NO2/c1-11(2)15-13-8-9-14(15)17-16(13)18(21)20(19(17)22)10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-10H2,1-2H3/t13-,14+,16+,17- (INChI), IWIXWONYTNNGRC-ULAZLLGUSA-N (InChI Key), InChI=1/C19H21NO2/c1-11(2)15-13-8-9-14(15)17-16(13)18(21)20(19(17)22)10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-10H2,1-2H3/t13-,14+,16+,17- (InChI with fixed H layer), O=C1N(C(=O)C2C3C(=C(C)C)C(CC3)C12)Cc4ccccc4 (SMILES), C([H])([H])([H])C(=C1C2([H])C([H])([H])C([H])([H])C1([H])C3([H])C2([H])C(=O)N(C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])C3=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022712
title: NMR data for 4,5,6,7,8,9-hexahydro-1H-cyclobuta[4,5]benzo[1,2][7]annulene-1,2(3H)-dione , 1H-cyclobuta[4,5]benzo[1,2]cycloheptene-1,2(3H)-dione, 4,5,6,7,8,9-hexahydro- , InChI=1S/C13H14O2/c14-12-10-6-8-4-2-1-3-5-9(8)7-11(10)13(12)15/h1-7H2 (INChI), RRPQMQLQXMDCCT-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O2/c14-12-10-6-8-4-2-1-3-5-9(8)7-11(10)13(12)15/h1-7H2 (InChI with fixed H layer), O=C1C(=O)C2=C1CC3=C(C2)CCCCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017994
title: NMR data for 12-(benzyloxy)-13-bromopodocarpa-8,11,13-triene , phenanthrene, 7-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-6-(phenylmethoxy)- , InChI=1S/C24H29BrO/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22H,7,10-13,16H2,1-3H3 (INChI), VCKUDJLMSCJJJC-UHFFFAOYSA-N (InChI Key), InChI=1/C24H29BrO/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22H,7,10-13,16H2,1-3H3 (InChI with fixed H layer), Brc1cc2c(cc1OCc3ccccc3)C4(C)CCCC(C)(C)C4CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016844
title: NMR data for methyl 2-chlorobutanoate , butanoic acid, 2-chloro-, methyl ester , InChI=1S/C5H9ClO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3 (INChI), BHQQXAOBIZQEGI-UHFFFAOYSA-N (InChI Key), InChI=1/C5H9ClO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3 (InChI with fixed H layer), O=C(OC)C(Cl)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021842
title: NMR data for ethyl 2-isopropyl-5-methylcyclohexyl (2Z)-benzylidenemalonate , propanedioic acid, (phenylmethylene)-, ethyl 5-methyl-2-(1-methylethyl)cyclohexyl ester, (2Z)- , InChI=1S/C22H30O4/c1-5-25-21(23)19(14-17-9-7-6-8-10-17)22(24)26-20-13-16(4)11-12-18(20)15(2)3/h6-10,14-16,18,20H,5,11-13H2,1-4H3/b19-14- (INChI), HCGFKTQFUZGPHV-RGEXLXHISA-N (InChI Key), InChI=1/C22H30O4/c1-5-25-21(23)19(14-17-9-7-6-8-10-17)22(24)26-20-13-16(4)11-12-18(20)15(2)3/h6-10,14-16,18,20H,5,11-13H2,1-4H3/b19-14- (InChI with fixed H layer), O=C(OCC)C(=Cc1ccccc1)C(=O)OC2CC(C)CCC2C(C)C (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C(=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)OC2([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017999
title: NMR data for 1-(12-{[2-(trimethylsilyl)ethoxy]methoxy}podocarpa-8,11,13-trien-14-yl)ethanone , ethanone, 1-[4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-3-[[2-(trimethylsilyl)ethoxy]methoxy]-1-phenanthrenyl]- , InChI=1S/C25H40O3Si/c1-18(26)21-15-19(28-17-27-13-14-29(5,6)7)16-22-20(21)9-10-23-24(2,3)11-8-12-25(22,23)4/h15-16,23H,8-14,17H2,1-7H3 (INChI), VKSUEHFGADKDRI-UHFFFAOYSA-N (InChI Key), InChI=1/C25H40O3Si/c1-18(26)21-15-19(28-17-27-13-14-29(5,6)7)16-22-20(21)9-10-23-24(2,3)11-8-12-25(22,23)4/h15-16,23H,8-14,17H2,1-7H3 (InChI with fixed H layer), O=C(c1cc(OCOCC[Si](C)(C)C)cc2c1CCC3C2(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018226
title: NMR data for 2-amino-2',4'-bis(6-bromo-1H-indol-3-yl)-5-methyl-1',4'-dihydro-3H,5'H-4,4'-biimidazol-5'-one , [4,5'-bi-1H-imidazol]-5(4H)-one, 2'-amino-2,4-bis(6-bromo-1H-indol-3-yl)-4'-methyl- , InChI=1S/C23H17Br2N7O/c1-10-19(30-22(26)29-10)23(16-9-28-18-7-12(25)3-5-14(16)18)21(33)31-20(32-23)15-8-27-17-6-11(24)2-4-13(15)17/h2-9,27-28H,1H3,(H3,26,29,30)(H,31,32,33) (INChI), SOHLLZFSKRQSRC-UHFFFAOYSA-N (InChI Key), InChI=1/C23H17Br2N7O/c1-10-19(30-22(26)29-10)23(16-9-28-18-7-12(25)3-5-14(16)18)21(33)31-20(32-23)15-8-27-17-6-11(24)2-4-13(15)17/h2-9,27-28H,1H3,(H3,26,29,30)(H,31,32,33)/f/h30-31H,26H2 (InChI with fixed H layer), O=C1NC(=NC1(c2c[nH]c3cc(Br)ccc32)c4[nH]c(nc4C)N)c5c[nH]c6cc(Br)ccc65 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021613
title: NMR data for 5-tert-butyl-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, 5-(1,1-dimethylethyl)-4,5,6,7-tetrahydro- , InChI=1S/C12H18O2/c1-12(2,3)9-4-5-10-8(6-9)7-14-11(10)13/h9H,4-7H2,1-3H3 (INChI), JQZDKMHTXBASMH-UHFFFAOYSA-N (InChI Key), InChI=1/C12H18O2/c1-12(2,3)9-4-5-10-8(6-9)7-14-11(10)13/h9H,4-7H2,1-3H3 (InChI with fixed H layer), O=C1OCC2=C1CCC(C2)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017781
title: NMR data for 2-methylbutyl nitrite , nitrous acid, 2-methylbutyl ester , InChI=1S/C5H11NO2/c1-3-5(2)4-8-6-7/h5H,3-4H2,1-2H3 (INChI), SPPJRKXICASMOA-UHFFFAOYSA-N (InChI Key), InChI=1/C5H11NO2/c1-3-5(2)4-8-6-7/h5H,3-4H2,1-2H3 (InChI with fixed H layer), O=NOCC(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021632
title: NMR data for N,N'-diphenylmalonamide , propanediamide, N,N'-diphenyl- , InChI=1S/C15H14N2O2/c18-14(16-12-7-3-1-4-8-12)11-15(19)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)(H,17,19) (INChI), YYAQOJILQOVUSK-UHFFFAOYSA-N (InChI Key), InChI=1/C15H14N2O2/c18-14(16-12-7-3-1-4-8-12)11-15(19)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)(H,17,19)/f/h16-17H (InChI with fixed H layer), O=C(Nc1ccccc1)CC(=O)Nc2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022054
title: NMR data for 2-[(acetyloxy)methyl]-6-{[({1-[(benzylamino)carbonyl]-2,2-dimethylpropyl}amino)carbonyl]amino}-5-{[(2,2,2-trichloroethoxy)carbonyl]amino}tetrahydro-2H-pyran-3,4-diyl diacetate (non-preferred name) , hexopyranosylamine, 2-deoxy-N-[[[2,2-dimethyl-1-[[(phenylmethyl)amino]carbonyl]propyl]amino]carbonyl]-2-[[(2,2,2-trichloroethoxy)carbonyl]amino]-, 3,4,6-triacetate , InChI=1S/C29H39Cl3N4O11/c1-15(37)43-13-19-21(45-16(2)38)22(46-17(3)39)20(34-27(42)44-14-29(30,31)32)25(47-19)36-26(41)35-23(28(4,5)6)24(40)33-12-18-10-8-7-9-11-18/h7-11,19-23,25H,12-14H2,1-6H3,(H,33,40)(H,34,42)(H2,35,36,41) (INChI), JOPLDMKTDIUYBB-UHFFFAOYSA-N (InChI Key), InChI=1/C29H39Cl3N4O11/c1-15(37)43-13-19-21(45-16(2)38)22(46-17(3)39)20(34-27(42)44-14-29(30,31)32)25(47-19)36-26(41)35-23(28(4,5)6)24(40)33-12-18-10-8-7-9-11-18/h7-11,19-23,25H,12-14H2,1-6H3,(H,33,40)(H,34,42)(H2,35,36,41)/f/h33-36H (InChI with fixed H layer), O=C(OCC(Cl)(Cl)Cl)NC1C(OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)NC(=O)NC(C(=O)NCc2ccccc2)C(C)(C)C (SMILES)
DOI: 10.5281/zenodo.3946869
title: ODP Leg 167, Hole 1016A - 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/nmrshiftdb2/10023064
title: NMR data for 4-[chloro(difluoro)methyl]dihydrofuran-2(3H)-one , 2(3H)-furanone, 4-(chlorodifluoromethyl)dihydro- , InChI=1S/C5H5ClF2O2/c6-5(7,8)3-1-4(9)10-2-3/h3H,1-2H2 (INChI), GVPZSSIYWGQGGO-UHFFFAOYSA-N (InChI Key), InChI=1/C5H5ClF2O2/c6-5(7,8)3-1-4(9)10-2-3/h3H,1-2H2 (InChI with fixed H layer), O=C1OCC(C1)C(F)(F)Cl (SMILES)
DOI: 10.5281/zenodo.3946868
title: ODP Leg 167, Hole 1016A - 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/nmrshiftdb2/10018592
title: NMR data for 1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido[3,2-b]carbazol-2-one , 2H-pyrido[3,2-b]carbazol-2-one, 1,3,4,4a,5,6,11,11a-octahydro- , InChI=1S/C15H16N2O/c18-15-6-5-9-7-14-11(8-13(9)17-15)10-3-1-2-4-12(10)16-14/h1-4,9,13,16H,5-8H2,(H,17,18) (INChI), AGOFPZLPPRCYBQ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16N2O/c18-15-6-5-9-7-14-11(8-13(9)17-15)10-3-1-2-4-12(10)16-14/h1-4,9,13,16H,5-8H2,(H,17,18)/f/h17H (InChI with fixed H layer), O=C1NC2Cc3c4ccccc4[nH]c3CC2CC1 (SMILES)