cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.3945454
title: ODP Leg 162, Hole 986C - 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 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10021780
title: NMR data for 5-methyl-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,7,8-tetrol , 5H-dibenzo[a,d]cycloheptene-2,3,7,8-tetrol, 10,11-dihydro-5-methyl- , InChI=1S/C16H16O4/c1-8-11-6-15(19)13(17)4-9(11)2-3-10-5-14(18)16(20)7-12(8)10/h4-8,17-20H,2-3H2,1H3 (INChI), RWLOVTASTODDRE-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16O4/c1-8-11-6-15(19)13(17)4-9(11)2-3-10-5-14(18)16(20)7-12(8)10/h4-8,17-20H,2-3H2,1H3 (InChI with fixed H layer), Oc1cc2c(cc1O)C(c3cc(O)c(O)cc3CC2)C (SMILES)
DOI: 10.5281/zenodo.3945453
title: ODP Leg 162, Hole 986C - 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 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10023704
title: NMR data for 1-(2H-1,2,3-benzotriazol-2-yl)-2,2-dimethylpropan-1-ol , 2H-1,2,3-benzotriazole-2-methanol, alpha-(1,1-dimethylethyl)- , InChI=1S/C11H15N3O/c1-11(2,3)10(15)14-12-8-6-4-5-7-9(8)13-14/h4-7,10,15H,1-3H3 (INChI), ONJQMUXKZYJXJN-UHFFFAOYSA-N (InChI Key), InChI=1/C11H15N3O/c1-11(2,3)10(15)14-12-8-6-4-5-7-9(8)13-14/h4-7,10,15H,1-3H3 (InChI with fixed H layer), OC(n1nc2ccccc2n1)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016146
title: NMR data for 2-azatricyclo[3.3.1.1~3,7~]decane , 2-azatricyclo[3.3.1.1~3,7~]decane , InChI=1S/C9H15N/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-10H,1-5H2 (INChI), ZLSDEVRDASOICE-UHFFFAOYSA-N (InChI Key), InChI=1/C9H15N/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-10H,1-5H2 (InChI with fixed H layer), N1C2CC3CC1CC(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018280
title: NMR data for 2,4-dichloro-6-{5-[(4-methylphenyl)sulfinyl]-2-morpholin-4-yl-3-furyl}-1,3,5-triazine , morpholine, 4-[3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-[(4-methylphenyl)sulfinyl]-2-furanyl]- , InChI=1S/C18H16Cl2N4O3S/c1-11-2-4-12(5-3-11)28(25)14-10-13(15-21-17(19)23-18(20)22-15)16(27-14)24-6-8-26-9-7-24/h2-5,10H,6-9H2,1H3 (INChI), BWVMQRZNVSISTR-UHFFFAOYSA-N (InChI Key), InChI=1/C18H16Cl2N4O3S/c1-11-2-4-12(5-3-11)28(25)14-10-13(15-21-17(19)23-18(20)22-15)16(27-14)24-6-8-26-9-7-24/h2-5,10H,6-9H2,1H3 (InChI with fixed H layer), O=S(c1oc(c(c1)-c2nc(Cl)nc(Cl)n2)N3CCOCC3)c4ccc(cc4)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10006416
title: NMR data for 4-methyl-1,3-dithiolane , 1,3-dithiolane, 4-methyl- , InChI=1S/C4H8S2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3 (INChI), RCAGLIUGQCZIDE-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8S2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3 (InChI with fixed H layer), S1CSC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018621
title: NMR data for 3-methoxy-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- , InChI=1S/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3 (INChI), IWRZCJCFXSVREX-UHFFFAOYSA-N (InChI Key), InChI=1/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3 (InChI with fixed H layer), Oc1ccc2c(c1)CC3c4cc(O)c(OC)cc4CCN3C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016305
title: NMR data for sparteine , 7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro- , InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2 (INChI), SLRCCWJSBJZJBV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2 (InChI with fixed H layer), N12CCCCC1C3CN4CCCCC4C(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018386
title: NMR data for 1-methyl-1,2,3,4-tetrahydronaphthalene , naphthalene, 1,2,3,4-tetrahydro-1-methyl- , InChI=1S/C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,6,8-9H,4-5,7H2,1H3 (INChI), APBBTKKLSNPFDP-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,6,8-9H,4-5,7H2,1H3 (InChI with fixed H layer), c1ccc2c(c1)CCCC2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018619
title: NMR data for 1-(3-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol , 7-isoquinolinol, 1,2,3,4-tetrahydro-1-[(3-hydroxyphenyl)methyl]-6-methoxy- , InChI=1S/C17H19NO3/c1-21-17-9-12-5-6-18-15(14(12)10-16(17)20)8-11-3-2-4-13(19)7-11/h2-4,7,9-10,15,18-20H,5-6,8H2,1H3 (INChI), AWSPRYIWXBTMOT-UHFFFAOYSA-N (InChI Key), InChI=1/C17H19NO3/c1-21-17-9-12-5-6-18-15(14(12)10-16(17)20)8-11-3-2-4-13(19)7-11/h2-4,7,9-10,15,18-20H,5-6,8H2,1H3 (InChI with fixed H layer), Oc1cccc(c1)CC2NCCc3cc(OC)c(O)cc32 (SMILES)
DOI: 10.5281/zenodo.3945456
title: ODP Leg 162, Hole 986D - 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 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10017726
title: NMR data for 5,7-dihydroxy-3-(4-hydroxybenzyl)-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]- , InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2 (INChI), FIASLUPJXGTCKM-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2 (InChI with fixed H layer), O=C1c2c(O)cc(O)cc2OCC1Cc3ccc(O)cc3 (SMILES)
DOI: 10.5281/zenodo.3945455
title: ODP Leg 162, Hole 986D - 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 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10018440
title: NMR data for 2-ethoxysuccinic acid , butanedioic acid, 2-ethoxy- , InChI=1S/C6H10O5/c1-2-11-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) (INChI), GDXKLPSQGLQURU-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10O5/c1-2-11-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H (InChI with fixed H layer), O=C(O)CC(OCC)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10017686
title: NMR data for 2-(1-hydroxy-1-methylethyl)-9-methyl-3,9-dihydrofuro[2,3-b]quinolin-4(2H)-one , furo[2,3-b]quinolin-4(2H)-one, 3,9-dihydro-2-(1-hydroxy-1-methylethyl)-9-methyl- , InChI=1S/C15H17NO3/c1-15(2,18)12-8-10-13(17)9-6-4-5-7-11(9)16(3)14(10)19-12/h4-7,12,18H,8H2,1-3H3 (INChI), VLHROMVHVKMNLA-UHFFFAOYSA-N (InChI Key), InChI=1/C15H17NO3/c1-15(2,18)12-8-10-13(17)9-6-4-5-7-11(9)16(3)14(10)19-12/h4-7,12,18H,8H2,1-3H3 (InChI with fixed H layer), O=C1c2ccccc2N(C=3OC(CC13)C(O)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018399
title: NMR data for [(2Z)-11-hydroxy-2-(2-oxopropylidene)-5,6-dihydro-2H-benzo[h]pyrano[2,3,4-de]chromen-5-yl]acetic acid , 2H-benzo[g]pyrano[2,3,4-ij][2]benzopyran-5-acetic acid, 5,6-dihydro-11-hydroxy-2-(2-oxopropylidene)-, (2Z)- , InChI=1S/C20H16O6/c1-10(21)5-13-8-16-19-12(7-14(25-16)9-17(23)24)6-11-3-2-4-15(22)18(11)20(19)26-13/h2-6,8,14,22H,7,9H2,1H3,(H,23,24)/b13-5- (INChI), OVMLMUNGWBNVBW-ACAGNQJTSA-N (InChI Key), InChI=1/C20H16O6/c1-10(21)5-13-8-16-19-12(7-14(25-16)9-17(23)24)6-11-3-2-4-15(22)18(11)20(19)26-13/h2-6,8,14,22H,7,9H2,1H3,(H,23,24)/b13-5-/f/h23H (InChI with fixed H layer), O=C(O)CC1OC2=CC(Oc3c4c(O)cccc4cc(c23)C1)=CC(=O)C (SMILES), C([H])([H])([H])C(=O)C([H])=C1C([H])=C2C3=C(C4=C(C([H])=C([H])C([H])=C4C([H])=C3C([H])([H])C([H])(C([H])([H])C(=O)O[H])O2)O[H])O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018924
title: NMR data for 3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[5,4-e]pyridine , 5H-cyclopent[b]isoxazolo[5,4-e]pyridine, 6,7-dihydro-3-methyl- , InChI=1S/C10H10N2O/c1-6-10-9(13-12-6)5-7-3-2-4-8(7)11-10/h5H,2-4H2,1H3 (INChI), AWKJGXXGHRVXOG-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10N2O/c1-6-10-9(13-12-6)5-7-3-2-4-8(7)11-10/h5H,2-4H2,1H3 (InChI with fixed H layer), n1oc2cc3c(nc2c1C)CCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018302
title: NMR data for diethyl (1,2-dimethylpropyl)phosphonate , phosphonic acid, (1,2-dimethylpropyl)-, diethyl ester , InChI=1S/C9H21O3P/c1-6-11-13(10,12-7-2)9(5)8(3)4/h8-9H,6-7H2,1-5H3 (INChI), CDHMAZISJAUOJO-UHFFFAOYSA-N (InChI Key), InChI=1/C9H21O3P/c1-6-11-13(10,12-7-2)9(5)8(3)4/h8-9H,6-7H2,1-5H3 (InChI with fixed H layer), O=P(OCC)(OCC)C(C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022995
title: NMR data for 1,5-diphenylimidazolidine-2,4-dionato , 2,4-imidazolidinedione, 1,5-diphenyl- , InChI=1S/C15H12N2O2/c18-14-13(11-7-3-1-4-8-11)17(15(19)16-14)12-9-5-2-6-10-12/h1-10,13H,(H,16,18,19) (INChI), BDGMEPAZTWBSPP-UHFFFAOYSA-N (InChI Key), InChI=1/C15H12N2O2/c18-14-13(11-7-3-1-4-8-11)17(15(19)16-14)12-9-5-2-6-10-12/h1-10,13H,(H,16,18,19)/f/h16H (InChI with fixed H layer), O=C1NC(=O)C(c2ccccc2)N1c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018395
title: NMR data for 2-[(4-{5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}phenyl)(formyl)amino]ethyl formate , acetamide, N-[[3-[4-[formyl[2-(formyloxy)ethyl]amino]phenyl]-2-oxo-5-oxazolidinyl]methyl]- , InChI=1S/C16H19N3O6/c1-12(22)17-8-15-9-19(16(23)25-15)14-4-2-13(3-5-14)18(10-20)6-7-24-11-21/h2-5,10-11,15H,6-9H2,1H3,(H,17,22) (INChI), NRTRDOUIQKIDMM-UHFFFAOYSA-N (InChI Key), InChI=1/C16H19N3O6/c1-12(22)17-8-15-9-19(16(23)25-15)14-4-2-13(3-5-14)18(10-20)6-7-24-11-21/h2-5,10-11,15H,6-9H2,1H3,(H,17,22)/f/h17H (InChI with fixed H layer), O=COCCN(C=O)c1ccc(cc1)N2C(=O)OC(CNC(=O)C)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023370
title: NMR data for 2,3-dihydro-4H-thiochromen-4-one 1-oxide , 4H-1-benzothiopyran-4-one, 2,3-dihydro-, 1-oxide , InChI=1S/C9H8O2S/c10-8-5-6-12(11)9-4-2-1-3-7(8)9/h1-4H,5-6H2 (INChI), YWWKXKQNHSMQCR-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8O2S/c10-8-5-6-12(11)9-4-2-1-3-7(8)9/h1-4H,5-6H2 (InChI with fixed H layer), O=C1c2ccccc2S(=O)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016636
title: NMR data for hexan-3-ol , 3-hexanol , InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 (INChI), ZOCHHNOQQHDWHG-UHFFFAOYSA-N (InChI Key), InChI=1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 (InChI with fixed H layer), OC(CC)CCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018587
title: NMR data for dimethyl 7-acetyl-1,3,5-trimethyl-2,6,8-trioxabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate (non-preferred name) , 2,6-quinolinedione, octahydro- , InChI=1S/C14H18O8/c1-7-9(10(16)18-5)12(3)21-13(4,20-7)14(22-12,8(2)15)11(17)19-6/h1-6H3 (INChI), MSIBEGNJELYIFN-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18O8/c1-7-9(10(16)18-5)12(3)21-13(4,20-7)14(22-12,8(2)15)11(17)19-6/h1-6H3 (InChI with fixed H layer), O=C(OC)C1=C(OC2(OC1(OC2(C(=O)OC)C(=O)C)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016137
title: NMR data for 8-azabicyclo[3.2.1]octane , 8-azabicyclo[3.2.1]octane , InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2 (INChI), DGGKXQQCVPAUEA-UHFFFAOYSA-N (InChI Key), InChI=1/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2 (InChI with fixed H layer), N1C2CCCC1CC2 (SMILES)
DOI: 10.21227/v0s5-bb02
title: Decomposition-Residuals Neural Networks: Hybrid system identification applied to electricity forecasting

description: COVID-19 causes issues in energy demand profile forecasting. Day-ahead energy forecasting systems struggle to provide accurate demand predictions. Decomposition-Residuals Deep Neural Networks (DR-DNN) is a two-layer hybrid architecture with: a decomposition and a nonlinear layer. Based on statistical tests, the decomposition layer applies robust signal decomposition and low-order system identification of input data streams into: trend, seasonal and residuals signals. Utilizing calendar information, temporal signals are added: sinusoidal day/night cycles, weekend/weekday, etc. The nonlinear layer can learn unknown nonlinear patterns using typical DNN models like Recurrent Neural Networks (RNN) and Convolutional Neural Networks (CNN). DR-DNN outperformed baseline, linear, and plain DNN models on next-day electricity forecasts within the COVID-19 era (September 2020-January 2021).
DOI: 10.18716/nmrshiftdb2/10023642
title: NMR data for methyl 4-(1,3-benzothiazol-2-ylthio)-1-benzoyl-3-(2-tert-butoxy-2-oxoethyl)prolinate , proline, 4-(2-benzothiazolylthio)-1-benzoyl-3-[2-(1,1-dimethylethoxy)-2-oxoethyl]-, methyl ester , InChI=1S/C26H28N2O5S2/c1-26(2,3)33-21(29)14-17-20(35-25-27-18-12-8-9-13-19(18)34-25)15-28(22(17)24(31)32-4)23(30)16-10-6-5-7-11-16/h5-13,17,20,22H,14-15H2,1-4H3 (INChI), RRXYRDXZEWCWBN-UHFFFAOYSA-N (InChI Key), InChI=1/C26H28N2O5S2/c1-26(2,3)33-21(29)14-17-20(35-25-27-18-12-8-9-13-19(18)34-25)15-28(22(17)24(31)32-4)23(30)16-10-6-5-7-11-16/h5-13,17,20,22H,14-15H2,1-4H3 (InChI with fixed H layer), O=C(OC(C)(C)C)CC1C(Sc2nc3ccccc3s2)CN(C(=O)c4ccccc4)C1C(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018901
title: NMR data for 3-benzyl-2,5-diphenyl-1,3-oxazolidin-4-one , 4-oxazolidinone, 2,5-diphenyl-3-(phenylmethyl)- , InChI=1S/C22H19NO2/c24-21-20(18-12-6-2-7-13-18)25-22(19-14-8-3-9-15-19)23(21)16-17-10-4-1-5-11-17/h1-15,20,22H,16H2 (INChI), RZYOYTLIQKILHM-UHFFFAOYSA-N (InChI Key), InChI=1/C22H19NO2/c24-21-20(18-12-6-2-7-13-18)25-22(19-14-8-3-9-15-19)23(21)16-17-10-4-1-5-11-17/h1-15,20,22H,16H2 (InChI with fixed H layer), O=C1N(Cc2ccccc2)C(OC1c3ccccc3)c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018554
title: NMR data for (8E)-11,13-dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione , 2H-3-benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7-tetrahydro-11,13-dihydroxy-4-methyl-, (8E)- , InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ (INChI), AVIRMQMUBGNCKS-GQCTYLIASA-N (InChI Key), InChI=1/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ (InChI with fixed H layer), O=C1C=CCCCC(OC(=O)Cc2cc(O)cc(O)c12)C (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C(=O)C2=C(C([H])=C(C([H])=C2O[H])O[H])C([H])([H])C(=O)O1 (chiral SMILES)!
DOI: 10.18716/nmrshiftdb2/10018175
title: NMR data for 3-[2-hydroxy-1-(2-methoxy-6-methylphenyl)ethyl]-6-methyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione , 3,6-diazabicyclo[3.1.0]hexane-2,4-dione, 3-[2-hydroxy-1-(2-methoxy-6-methylphenyl)ethyl]-6-methyl- , InChI=1S/C15H18N2O4/c1-8-5-4-6-10(21-3)11(8)9(7-18)17-14(19)12-13(15(17)20)16(12)2/h4-6,9,12-13,18H,7H2,1-3H3 (INChI), GAQSKVRGYRELGV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18N2O4/c1-8-5-4-6-10(21-3)11(8)9(7-18)17-14(19)12-13(15(17)20)16(12)2/h4-6,9,12-13,18H,7H2,1-3H3 (InChI with fixed H layer), O=C1N(C(=O)C2N(C)C12)C(c3c(OC)cccc3C)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10016325
title: NMR data for (12Z,14E,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate , 2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 21-(acetyloxy)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, (12Z,14E,24E)- , InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12- (INChI), BTVYFIMKUHNOBZ-AEZIOYLSSA-N (InChI Key), InChI=1/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/f/h38H (InChI with fixed H layer), O=C1C=C2NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C(C)C(OC)C=COC3(Oc4c(C3=O)c1c(C2=O)c(O)c4C)C)C (SMILES), C([H])([H])([H])C1([H])C([H])=C([H])C([H])=C(C([H])([H])[H])C(=O)N([H])C2=C([H])C(=O)C3=C4C(=C(C([H])([H])[H])C(=C3C2=O)O[H])OC(C([H])([H])[H])(C4=O)OC([H])=C([H])C([H])(C([H])(C([H])([H])[H])C([H])(C([H])(C([H])([H])[H])C([H])(C([H])(C([H])([H])[H])C1([H])O[H])O[H])OC(=O)C([H])([H])[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021788
title: NMR data for 1,2-O-(1-methylethylidene)-alpha-arabinofuranose , alpha-D-ribofuranose, 1,2-O-(1-methylethylidene)- , InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6?,7-/m1/s1 (INChI), JAUQZVBVVJJRKM-RARXMTEBSA-N (InChI Key), InChI=1/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6?,7-/m1/s1 (InChI with fixed H layer), OCC1OC2OC(OC2C1O)(C)C (SMILES), C([H])([H])([H])C1(C([H])([H])[H])OC2([H])C([H])(C([H])(C([H])([H])O[H])OC2([H])O1)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017080
title: NMR data for sec-butyllithium , lithium, (1-methylpropyl)- , InChI=1S/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3; (INChI), VATDYQWILMGLEW-UHFFFAOYSA-N (InChI Key), InChI=1/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3; (InChI with fixed H layer), [Li]C(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018871
title: NMR data for 3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydro-3aH-inden-3a-amine , 3aH-inden-3a-amine, 3-ethoxy-N,N-diethyl-4,5,6,7-tetrahydro-1-phenyl- , InChI=1S/C21H29NO/c1-4-22(5-2)21-15-11-10-14-19(21)18(16-20(21)23-6-3)17-12-8-7-9-13-17/h7-9,12-13,16H,4-6,10-11,14-15H2,1-3H3 (INChI), ZZXJQDZBSPYBAK-UHFFFAOYSA-N (InChI Key), InChI=1/C21H29NO/c1-4-22(5-2)21-15-11-10-14-19(21)18(16-20(21)23-6-3)17-12-8-7-9-13-17/h7-9,12-13,16H,4-6,10-11,14-15H2,1-3H3 (InChI with fixed H layer), O(C1=CC(c2ccccc2)=C3CCCCC13N(CC)CC)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016910
title: NMR data for (9E)-octadec-9-enoic acid , 9-octadecenoic acid, (9E)- , InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ (INChI), ZQPPMHVWECSIRJ-MDZDMXLPSA-N (InChI Key), InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+/f/h19H (InChI with fixed H layer), O=C(O)CCCCCCCC=CCCCCCCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017722
title: NMR data for 1,1,4a-trimethyl-6-methylene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl acetate , 2H-1-benzopyran-2-one, 7-[[6-(acetyloxy)decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methoxy]- , InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3 (INChI), MNGYOFNIAOWXIT-UHFFFAOYSA-N (InChI Key), InChI=1/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3 (InChI with fixed H layer), O=C1Oc2cc(OCC3C(=C)CCC4C(C)(C)C(OC(=O)C)CCC34C)ccc2C=C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021739
title: NMR data for (16E,16'E)-13,13'-[(2,5-dipropoxy-1,4-phenylene)di(E)ethene-2,1-diyl]bis(6,7,9,10-tetrahydrodibenzo[h,l][1,4,7]trioxacyclotridecine-3-carbaldehyde) , dibenzo[h,l][1,4,7]trioxacyclotridecin-3-carboxaldehyde, 13,13'-[(2,5-dipropoxy-1,4-phenylene)di(E)-2,1-ethenediyl]bis[6,7,9,10-tetrahydro-, (16E,16'E)- , InChI=1S/C54H54O10/c1-3-21-59-53-35-48(16-8-40-6-12-44-18-20-46-14-10-42(38-56)34-52(46)64-30-26-58-24-28-62-50(44)32-40)54(60-22-4-2)36-47(53)15-7-39-5-11-43-17-19-45-13-9-41(37-55)33-51(45)63-29-25-57-23-27-61-49(43)31-39/h5-20,31-38H,3-4,21-30H2,1-2H3/b15-7+,16-8+,19-17+,20-18+ (INChI), BXRNLFPLYCUBDX-UUGSKBNGSA-N (InChI Key), InChI=1/C54H54O10/c1-3-21-59-53-35-48(16-8-40-6-12-44-18-20-46-14-10-42(38-56)34-52(46)64-30-26-58-24-28-62-50(44)32-40)54(60-22-4-2)36-47(53)15-7-39-5-11-43-17-19-45-13-9-41(37-55)33-51(45)63-29-25-57-23-27-61-49(43)31-39/h5-20,31-38H,3-4,21-30H2,1-2H3/b15-7+,16-8+,19-17+,20-18+ (InChI with fixed H layer), O=Cc1ccc2C=Cc3ccc(C=Cc4cc(OCCC)c(C=Cc5ccc6C=Cc7ccc(C=O)cc7OCCOCCOc6c5)cc4OCCC)cc3OCCOCCOc2c1 (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])OC1=C([H])C(=C(C([H])=C1C([H])=C([H])C2=C([H])C([H])=C3C([H])=C([H])C4=C([H])C([H])=C(C([H])=C4OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC3=C2[H])C([H])=O)OC([H])([H])C([H])([H])C([H])([H])[H])C([H])=C([H])C5=C([H])C([H])=C6C([H])=C([H])C7=C([H])C([H])=C(C([H])=C7OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC6=C5[H])C([H])=O (chiral SMILES)
DOI: 10.5281/zenodo.3945458
title: ODP Leg 162, Hole 987E - 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 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10016848
title: NMR data for methyl 2,3-dichlorobutanoate , butanoic acid, 2,3-dichloro-, methyl ester , InChI=1S/C5H8Cl2O2/c1-3(6)4(7)5(8)9-2/h3-4H,1-2H3 (INChI), KJZMAXQPXRBYDC-UHFFFAOYSA-N (InChI Key), InChI=1/C5H8Cl2O2/c1-3(6)4(7)5(8)9-2/h3-4H,1-2H3 (InChI with fixed H layer), O=C(OC)C(Cl)C(Cl)C (SMILES)
DOI: 10.5281/zenodo.3945457
title: ODP Leg 162, Hole 987E - 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 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10019024
title: NMR data for 3-methyl-2,3,3a,4-tetrahydro-1H-indolo[3,2,1-de]-1,5-naphthyridine , 1H-indolo[3,2,1-de][1,5]naphthyridine, 2,3,3a,4-tetrahydro-3-methyl- , InChI=1S/C15H16N2/c1-16-10-8-12-11-5-2-3-6-13(11)17-9-4-7-14(16)15(12)17/h2-6,9,14H,7-8,10H2,1H3 (INChI), CODBMAALJCHRIX-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16N2/c1-16-10-8-12-11-5-2-3-6-13(11)17-9-4-7-14(16)15(12)17/h2-6,9,14H,7-8,10H2,1H3 (InChI with fixed H layer), c1ccc2c(c1)c3c4n2C=CCC4N(C)CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022733
title: NMR data for 1-bromo-4-[(2-ethylhexyl)oxy]-2,5-dimethylbenzene , benzene, 1-bromo-4-[(2-ethylhexyl)oxy]-2,5-dimethyl- , InChI=1S/C16H25BrO/c1-5-7-8-14(6-2)11-18-16-10-12(3)15(17)9-13(16)4/h9-10,14H,5-8,11H2,1-4H3 (INChI), LIUQEEJQJYSVQY-UHFFFAOYSA-N (InChI Key), InChI=1/C16H25BrO/c1-5-7-8-14(6-2)11-18-16-10-12(3)15(17)9-13(16)4/h9-10,14H,5-8,11H2,1-4H3 (InChI with fixed H layer), Brc1cc(c(OCC(CC)CCCC)cc1C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018527
title: NMR data for 6-[(1E)-but-1-en-1-yl]cyclohepta-1,4-diene , 1,4-cycloheptadiene, 6-[(1E)-1-butenyl]- , InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+ (INChI), KIFXGGYCNMHCSX-FPYGCLRLSA-N (InChI Key), InChI=1/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+ (InChI with fixed H layer), C1=CCC(C=CC1)C=CCC (SMILES), C([H])([H])([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])=C1[H] (chiral SMILES)