Universitäts- und Stadtbibliothek Köln

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NMR data for isothiazolo[3',4':5,6][1,4]dithiino[2,3-c]isothiazole (non-preferred name) , 1H-pyrazole-1-carboxamide, 3,5-dimethyl- , InChI=1S/C6H2N2S4/c1-3-5(7-9-1)12-4-2-10-8-6(4)11-3/h1-2H (INChI), YLBKYIUZHRAKLL-UHFFFAOYSA-N (InChI Key), InChI=1/C6H2N2S4/c1-3-5(7-9-1)12-4-2-10-8-6(4)11-3/h1-2H (InChI with fixed H layer), n1scc2Sc3nscc3Sc12 (SMILES)

Nmr Measurements published via University of Cologne
No citations were reported. No usage information was reported.
https://doi.org/10.18716/nmrshiftdb2/10021246 Cite

NMR data for 12,14-dichloro-11,13-dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione , 2H-3-benzoxacyclododecin-2,10(1H)-dione, 12,14-dichloro-4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl- , InChI=1S/C16H18Cl2O5/c1-8-5-3-2-4-6-10(19)12-9(7-11(20)23-8)13(17)16(22)14(18)15(12)21/h8,21-22H,2-7H2,1H3 (INChI), HGMHEBWWLRPSEC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18Cl2O5/c1-8-5-3-2-4-6-10(19)12-9(7-11(20)23-8)13(17)16(22)14(18)15(12)21/h8,21-22H,2-7H2,1H3 (InChI with fixed H layer), O=C1OC(C)CCCCCC(=O)c2c(O)c(Cl)c(O)c(Cl)c2C1 (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10022214 Cite

NMR data for asparagine , asparagine , InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) (INChI), DCXYFEDJOCDNAF-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2 (InChI with fixed H layer), O=C(O)C(N)CC(=O)N (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10016966 Cite

NMR data for 3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane , 8-azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl- , InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1 (INChI), RKUNBYITZUJHSG-UHFFFAOYSA-O (InChI Key), InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/fC17H24NO3/h18H/q+1 (InChI with fixed H layer), O=C(OC1CC2CCC(C1)[NH+]2C)C(c3ccccc3)CO (SMILES), C([H])([H])([H])[N+]1([H])C2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])(C2([H])[H])OC(=O)C([H])(C([H])([H])O[H])C3=C([H])C([H])=C([H])C([H])=C3[H] (chiral SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10016309 Cite

NMR data for methyl 5,7-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-5,7-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-8(2)11-9(5-7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3 (INChI), ZXQKQVLNLHRLEM-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-8(2)11-9(5-7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2c(cc(cc2C1)C)C (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023072 Cite

NMR data for tricyclo[3.2.2.0~2,4~]nonane , tricyclo[3.2.2.0~2,4~]nonane , InChI=1S/C9H14/c1-2-7-4-3-6(1)8-5-9(7)8/h6-9H,1-5H2 (INChI), WNYJJKBPJRYWNZ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14/c1-2-7-4-3-6(1)8-5-9(7)8/h6-9H,1-5H2 (InChI with fixed H layer), C1CC2CCC1C3CC23 (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10016407 Cite

NMR data for 4-[(1-methylheptyl)oxy]-3-nitrobenzoic acid , benzoic acid, 4-[(1-methylheptyl)oxy]-3-nitro- , InChI=1S/C15H21NO5/c1-3-4-5-6-7-11(2)21-14-9-8-12(15(17)18)10-13(14)16(19)20/h8-11H,3-7H2,1-2H3,(H,17,18) (INChI), PLNOVFICMSYADN-UHFFFAOYSA-N (InChI Key), InChI=1/C15H21NO5/c1-3-4-5-6-7-11(2)21-14-9-8-12(15(17)18)10-13(14)16(19)20/h8-11H,3-7H2,1-2H3,(H,17,18)/f/h17H (InChI with fixed H layer), O=C(O)c1ccc(OC(C)CCCCCC)c(c1)[N+](=O)[O-] (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10022084 Cite

NMR data for rel-(1R,2R,8S)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol , 1-naphthaleneethanol, 1,4,4a,5,6,7,8,8a-octahydro-8-hydroxy-7-methyl-, (1R,7S,8S)- , InChI=1S/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10?,11-,12?,13-/m0/s1 (INChI), CHLYZQKPQDKHEY-SAHBLCFUSA-N (InChI Key), InChI=1/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10?,11-,12?,13-/m0/s1 (InChI with fixed H layer), OCCC1C=CCC2CCC(C)C(O)C12 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])=C([H])C([H])(C([H])([H])C([H])([H])O[H])C2([H])C1([H])O[H] (chiral SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023458 Cite

NMR data for 10-hydroxy-2,3,6,7-tetramethyl-1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracen-9-yl 4-methylbenzenesulfonate , 9,10-anthracenediol, 1,4,4a,5,8,8a,9,9a,10,10a-decahydro-2,3,6,7-tetramethyl-, mono(4-methylbenzenesulfonate) , InChI=1S/C25H34O4S/c1-14-6-8-19(9-7-14)30(27,28)29-25-22-12-17(4)15(2)10-20(22)24(26)21-11-16(3)18(5)13-23(21)25/h6-9,20-26H,10-13H2,1-5H3/t20?,21?,22?,23?,24-,25- (INChI), NCNZMMXYIFSZLF-FHMKIUGGSA-N (InChI Key), InChI=1/C25H34O4S/c1-14-6-8-19(9-7-14)30(27,28)29-25-22-12-17(4)15(2)10-20(22)24(26)21-11-16(3)18(5)13-23(21)25/h6-9,20-26H,10-13H2,1-5H3/t20?,21?,22?,23?,24-,25- (InChI with fixed H layer), O=S(=O)(OC1C2CC(=C(C)CC2C(O)C3CC(=C(C)CC13)C)C)c4ccc(cc4)C (SMILES), C([H])([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)OC2([H])C3([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])C3([H])C([H])(C4([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])C42[H])C([H])([H])[H])O[H])C([H])([H])[H] (chiral SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10018472 Cite

NMR data for 2-hydroxy-2-phenyl-N-(2,4,6-trichlorophenyl)ethanehydrazonoyl bromide , benzeneethanehydrazonoyl bromide, alpha-hydroxy-N-(2,4,6-trichlorophenyl)- , InChI=1S/C14H10BrCl3N2O/c15-14(13(21)8-4-2-1-3-5-8)20-19-12-10(17)6-9(16)7-11(12)18/h1-7,13,19,21H/b20-14- (INChI), XIALHVNYDCBVII-ZHZULCJRSA-N (InChI Key), InChI=1/C14H10BrCl3N2O/c15-14(13(21)8-4-2-1-3-5-8)20-19-12-10(17)6-9(16)7-11(12)18/h1-7,13,19,21H/b20-14- (InChI with fixed H layer), Clc1cc(Cl)c(NN=C(Br)C(O)c2ccccc2)c(Cl)c1 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])(C(=NN([H])C2=C(C([H])=C(C([H])=C2Cl)Cl)Cl)Br)O[H] (chiral SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023477 Cite

NMR data for 2-methylcyclohexanamine , cyclohexanamine, 2-methyl- , InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3 (INChI), FEUISMYEFPANSS-UHFFFAOYSA-N (InChI Key), InChI=1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3 (InChI with fixed H layer), NC1CCCCC1C (SMILES)

Nmr Measurements published via University of Cologne
No citations were reported. No usage information was reported.
https://doi.org/10.18716/nmrshiftdb2/10017099 Cite

NMR data for 5,7-dihydroxy-3-(4-hydroxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxy- , InChI=1S/C17H16O6/c1-22-17-12(19)7-13-14(16(17)21)15(20)10(8-23-13)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3 (INChI), CGCVUMRAPMFWDT-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O6/c1-22-17-12(19)7-13-14(16(17)21)15(20)10(8-23-13)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3 (InChI with fixed H layer), O=C1c2c(O)c(OC)c(O)cc2OCC1Cc3ccc(O)cc3 (SMILES)

Nmr Measurements published via University of Cologne
No citations were reported. No usage information was reported.
https://doi.org/10.18716/nmrshiftdb2/10017723 Cite

NMR data for (5,7-diacetyloxyphenanthren-2-yl) acetate

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023434 Cite

NMR data for [(Z)-but-2-enyl]cyclopropane

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023438 Cite

NMR data for iodocyclopropane

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023439 Cite

NMR data for (1S,2R)-1-ethyl-2-methylcyclopropane

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023446 Cite

NMR data for (2S,4aS,5R,8S,8aR)-5-methyl-8-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023455 Cite

NMR data for 2,4,6-trichloro-5-hydroxybenzene-1,3-dicarbonitrile

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10023472 Cite

NMR data for 5-(4-methoxyphenyl)-1-phenyl-2-thioxoimidazolidin-4-one , 4-imidazolidinone, 5-(4-methoxyphenyl)-1-phenyl-2-thioxo- , InChI=1S/C16H14N2O2S/c1-20-13-9-7-11(8-10-13)14-15(19)17-16(21)18(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,17,19,21) (INChI), JHJCPHUUMDACLT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14N2O2S/c1-20-13-9-7-11(8-10-13)14-15(19)17-16(21)18(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,17,19,21)/f/h17H (InChI with fixed H layer), O=C1NC(=S)N(c2ccccc2)C1c3ccc(OC)cc3 (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10022997 Cite

NMR data for (2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl 2,3,4,6-tetra-O-acetylhexopyranoside , hexopyranoside, (2E)-6-hydroxy-2,6-dimethyl-2,7-octadienyl, tetraacetate , InChI=1S/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+ (INChI), DYBLOTHNULGHDA-GXDHUFHOSA-N (InChI Key), InChI=1/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+ (InChI with fixed H layer), O=C(OCC1OC(OCC(=CCCC(O)(C=C)C)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C (SMILES), C([H])([H])=C([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])OC1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])OC(=O)C([H])([H])[H])O1)OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])O[H] (chiral SMILES)

Nmr Measurements published via University of Cologne
No citations were reported. No usage information was reported.
https://doi.org/10.18716/nmrshiftdb2/10017800 Cite

NMR data for methyl 7-methylenespiro[2.4]heptane-4-carboxylate , spiro[2.4]heptane-4-carboxylic acid, 7-methylene-, methyl ester , InChI=1S/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3 (INChI), NSFUJLJJUHKIFU-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3 (InChI with fixed H layer), O=C(OC)C1CCC(=C)C21CC2 (SMILES)

Nmr Measurements published via University of Cologne
No citations were reported. No usage information was reported.
https://doi.org/10.18716/nmrshiftdb2/10018887 Cite

NMR data for spartein-2-one , 7,14-methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one, dodecahydro- , InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 (INChI), JYIJIIVLEOETIQ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 (InChI with fixed H layer), O=C1N2CC3CC(CN4CCCCC43)C2CCC1 (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10017634 Cite

NMR data for methyl 3-methoxy-2-methylbutanoate , butanoic acid, 3-methoxy-2-methyl-, methyl ester , InChI=1S/C7H14O3/c1-5(6(2)9-3)7(8)10-4/h5-6H,1-4H3 (INChI), QBVNKCPJUNWGOJ-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14O3/c1-5(6(2)9-3)7(8)10-4/h5-6H,1-4H3 (InChI with fixed H layer), O=C(OC)C(C)C(OC)C (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10016841 Cite

NMR data for 8-chloro-4-hydroxy-1,3-dimethyl-2,3-dihydro-1H-[1,2]diazepino[3,4-b]quinoxaline-5-carbonitrile , 1H-1,2-diazepino[3,4-b]quinoxaline-5-carbonitrile, 8-chloro-2,3-dihydro-4-hydroxy-1,3-dimethyl- , InChI=1S/C14H12ClN5O/c1-7-13(21)9(6-16)12-14(20(2)19-7)18-10-4-3-8(15)5-11(10)17-12/h3-5,7,19,21H,1-2H3 (INChI), RARXDDFNSCLSGR-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12ClN5O/c1-7-13(21)9(6-16)12-14(20(2)19-7)18-10-4-3-8(15)5-11(10)17-12/h3-5,7,19,21H,1-2H3 (InChI with fixed H layer), N#CC=1c2nc3cc(Cl)ccc3nc2N(NC(C1O)C)C (SMILES)

Nmr Measurements published via University of Cologne
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https://doi.org/10.18716/nmrshiftdb2/10018279 Cite

NMR data for rel-(4aR,8aR)-1-bromo-3-methoxy-11-methyl-10,11-dihydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepine-6,12(5H,9H)-dione , 6H-benzofuro[3a,3,2-ef][2]benzazepine-6,12(9H)-dione, 1-bromo-4a,5,10,11-tetrahydro-3-methoxy-11-methyl-, (4aS,8aS)- , InChI=1S/C17H16BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h3-4,8,12H,5-7H2,1-2H3/t12-,17-/m0/s1 (INChI), BVYAGAQJWPROFH-SJCJKPOMSA-N (InChI Key), InChI=1/C17H16BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h3-4,8,12H,5-7H2,1-2H3/t12-,17-/m0/s1 (InChI with fixed H layer), O=C1C=CC23c4c(OC2C1)c(OC)cc(Br)c4C(=O)N(C)CC3 (SMILES), C([H])([H])([H])N1C([H])([H])C([H])([H])C23C([H])=C([H])C(=O)C([H])([H])C2([H])OC4=C3C(=C(C([H])=C4OC([H])([H])[H])Br)C1=O (chiral SMILES)

Nmr Measurements published via University of Cologne
No citations were reported. No usage information was reported.
https://doi.org/10.18716/nmrshiftdb2/10019226 Cite

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