cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/89934
title: NMR data for InChI=1S/C15H21NO/c1-2-13-7-6-10-16(11-13)15(12-17)14-8-4-3-5-9-14/h3-5,7-9,15,17H,2,6,10-12H2,1H3 (INChI), GFLCGAJMJGWGRA-UHFFFAOYSA-N (InChI Key), InChI=1/C15H21NO/c1-2-13-7-6-10-16(11-13)15(12-17)14-8-4-3-5-9-14/h3-5,7-9,15,17H,2,6,10-12H2,1H3 (InChI with fixed H layer), OCC(c1ccccc1)N2CC(=CCC2)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/89935
title: NMR data for InChI=1S/C15H19NO2/c1-13(17)18-12-15(14-8-4-2-5-9-14)16-10-6-3-7-11-16/h2-6,8-9,15H,7,10-12H2,1H3 (INChI), KSNRJOVJKRCYDB-UHFFFAOYSA-N (InChI Key), InChI=1/C15H19NO2/c1-13(17)18-12-15(14-8-4-2-5-9-14)16-10-6-3-7-11-16/h2-6,8-9,15H,7,10-12H2,1H3 (InChI with fixed H layer), O=C(OCC(c1ccccc1)N2CC=CCC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89936
title: NMR data for InChI=1S/C17H23NO2/c1-3-15-8-7-11-18(12-15)17(13-20-14(2)19)16-9-5-4-6-10-16/h4-6,8-10,17H,3,7,11-13H2,1-2H3 (INChI), ZDVJREYWYNJBFU-UHFFFAOYSA-N (InChI Key), InChI=1/C17H23NO2/c1-3-15-8-7-11-18(12-15)17(13-20-14(2)19)16-9-5-4-6-10-16/h4-6,8-10,17H,3,7,11-13H2,1-2H3 (InChI with fixed H layer), O=C(OCC(c1ccccc1)N2CC(=CCC2)CC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89937
title: NMR data for InChI=1S/C11H12O3/c1-7(12)11(2)9-6-8(13-3)4-5-10(9)14-11/h4-6H,1-3H3 (INChI), OKHYQSQCNFIMRQ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O3/c1-7(12)11(2)9-6-8(13-3)4-5-10(9)14-11/h4-6H,1-3H3 (InChI with fixed H layer), O=C(C)C1(Oc2ccc(OC)cc21)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89938
title: NMR data for InChI=1S/C9H8O2S/c1-11-9(10)8-6-4-2-3-5-7(6)12-8/h2-5,8H,1H3 (INChI), GKKWPEGHSYGKRP-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8O2S/c1-11-9(10)8-6-4-2-3-5-7(6)12-8/h2-5,8H,1H3 (InChI with fixed H layer), O=C(OC)C1Sc2ccccc21 (SMILES)
DOI: 10.18716/nmrshiftdb2/89939
title: NMR data for InChI=1S/C11H12O3/c1-7(12)11(2)8-5-4-6-9(13-3)10(8)14-11/h4-6H,1-3H3 (INChI), YQTVYCRNURKFBY-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O3/c1-7(12)11(2)8-5-4-6-9(13-3)10(8)14-11/h4-6H,1-3H3 (InChI with fixed H layer), O=C(C)C1(Oc2c(OC)cccc21)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89940
title: NMR data for ethyl 2,5,7-trimethyloxepine-4-carboxylate
DOI: 10.18716/nmrshiftdb2/89941
title: NMR data for ethyl 4,4,6-trimethyl-3-oxocyclohexa-1,5-diene-1-carboxylate
DOI: 10.18716/nmrshiftdb2/89942
title: NMR data for ethyl 3-hydroxy-2,4,6-trimethylbenzoate
DOI: 10.18716/nmrshiftdb2/89943
title: NMR data for ethyl 3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89944
title: NMR data for ethyl 3,5-diethyl-1H-pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89945
title: NMR data for ethyl 5-tert-butyl-3-methyl-1H-pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89946
title: NMR data for ethyl 5-tert-butyl-3-ethyl-1H-pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89947
title: NMR data for ethyl 4,5-dimethyl-3-phenyl-1H-pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89948
title: NMR data for ethyl 4-ethyl-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89949
title: NMR data for InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 (INChI), OEKATORRSPXJHE-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 (InChI with fixed H layer), O=C(C)C1C(=O)CCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89950
title: NMR data for InChI=1S/C9H14O2/c1-2-8(10)7-5-3-4-6-9(7)11/h11H,2-6H2,1H3 (INChI), LQQDJFLGBXKOBF-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O2/c1-2-8(10)7-5-3-4-6-9(7)11/h11H,2-6H2,1H3 (InChI with fixed H layer), O=C(C1=C(O)CCCC1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/89951
title: NMR data for InChI=1S/C9H14O2/c1-2-8(10)7-5-3-4-6-9(7)11/h7H,2-6H2,1H3 (INChI), PFDJPXDSJBDMCC-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O2/c1-2-8(10)7-5-3-4-6-9(7)11/h7H,2-6H2,1H3 (InChI with fixed H layer), O=C(CC)C1C(=O)CCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89952
title: NMR data for ethyl 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89953
title: NMR data for ethyl 3-ethyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89954
title: NMR data for ethyl 3-methyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
DOI: 10.18716/nmrshiftdb2/89955
title: NMR data for ethyl 1-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89956
title: NMR data for ethyl 3-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89957
title: NMR data for ethyl 1-ethyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
DOI: 10.18716/nmrshiftdb2/89958
title: NMR data for InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h8H,2-4H2,1H3/b6-5+ (INChI), LZBMPWZNODJULJ-AATRIKPKSA-N (InChI Key), InChI=1/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h8H,2-4H2,1H3/b6-5+ (InChI with fixed H layer), O=C1C(=C(O)C)CCC1 (SMILES), C([H])([H])([H])C(=C1C([H])([H])C([H])([H])C([H])([H])C1=O)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89959
title: NMR data for InChI=1S/C8H12O2/c1-2-7(9)6-4-3-5-8(6)10/h9H,2-5H2,1H3/b7-6- (INChI), QJSGYWUCPPVREY-SREVYHEPSA-N (InChI Key), InChI=1/C8H12O2/c1-2-7(9)6-4-3-5-8(6)10/h9H,2-5H2,1H3/b7-6- (InChI with fixed H layer), O=C1C(=C(O)CC)CCC1 (SMILES), C([H])([H])([H])C([H])([H])C(=C1C([H])([H])C([H])([H])C([H])([H])C1=O)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89960
title: NMR data for (Z)-4-hydroxy-3-methyl-4-phenylbut-3-en-2-one
DOI: 10.18716/nmrshiftdb2/89961
title: NMR data for (Z)-1-hydroxy-2-methyl-1-phenylpent-1-en-3-one
DOI: 10.18716/nmrshiftdb2/89962
title: NMR data for InChI=1S/C13H16O2/c1-3-11(14)13(12(15)4-2)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3/b13-11- (INChI), GJMQNOPDSTXTPX-QBFSEMIESA-N (InChI Key), InChI=1/C13H16O2/c1-3-11(14)13(12(15)4-2)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3/b13-11- (InChI with fixed H layer), O=C(C(c1ccccc1)=C(O)CC)CC (SMILES), C([H])([H])([H])C([H])([H])C(=C(C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)C([H])([H])C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89963
title: NMR data for DEAMA; diethyl acetamidomalonic acid; diethyl acetamidomalonic acid, 2-(13)C-labeled; diethylacetamidomalonate; diethylacetamidomalonic acid
DOI: 10.18716/nmrshiftdb2/89964
title: NMR data for N,N-diethyl-3,4,5-trimethyl-1H-pyrrole-2-carboxamide
DOI: 10.18716/nmrshiftdb2/89965
title: NMR data for (1S,2R)-2-methyl-1-phenylcyclopentan-1-ol
DOI: 10.18716/nmrshiftdb2/89966
title: NMR data for (1R,2R)-2-ethyl-1-phenylcyclopentan-1-ol
DOI: 10.18716/nmrshiftdb2/89967
title: NMR data for InChI=1S/C6H12OS/c1-8-6-3-2-4-7-5-6/h6H,2-5H2,1H3 (INChI), RGRSBPMUAHMZRJ-UHFFFAOYSA-N (InChI Key), InChI=1/C6H12OS/c1-8-6-3-2-4-7-5-6/h6H,2-5H2,1H3 (InChI with fixed H layer), O1CCCC(SC)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89968
title: NMR data for InChI=1S/C6H12O2S/c1-9(7)6-3-2-4-8-5-6/h6H,2-5H2,1H3 (INChI), RVVKDSKQOOKNKH-UHFFFAOYSA-N (InChI Key), InChI=1/C6H12O2S/c1-9(7)6-3-2-4-8-5-6/h6H,2-5H2,1H3 (InChI with fixed H layer), O=S(C)C1COCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89969
title: NMR data for InChI=1S/C6H12O3S/c1-10(7,8)6-3-2-4-9-5-6/h6H,2-5H2,1H3 (INChI), SHKLGVJWQABTJN-UHFFFAOYSA-N (InChI Key), InChI=1/C6H12O3S/c1-10(7,8)6-3-2-4-9-5-6/h6H,2-5H2,1H3 (InChI with fixed H layer), O=S(=O)(C)C1COCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89970
title: NMR data for InChI=1S/C5H10OS/c7-5-2-1-3-6-4-5/h5,7H,1-4H2 (INChI), VVBLDFMSWYQTJC-UHFFFAOYSA-N (InChI Key), InChI=1/C5H10OS/c7-5-2-1-3-6-4-5/h5,7H,1-4H2 (InChI with fixed H layer), SC1COCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89971
title: NMR data for 4-nitro-4-propan-2-ylcyclohexa-2,5-dien-1-one
DOI: 10.18716/nmrshiftdb2/89972
title: NMR data for (2R,5S)-2-methyl-5-methylsulfanyloxane
DOI: 10.18716/nmrshiftdb2/89973
title: NMR data for (2R,5R)-2-methyl-5-methylsulfanyloxane
DOI: 10.18716/nmrshiftdb2/89974
title: NMR data for InChI=1S/C7H14O2S/c1-6-3-4-7(5-9-6)10(2)8/h6-7H,3-5H2,1-2H3/t6-,7+,10?/m1/s1 (INChI), DLIATHYTTAVZDG-MZVBAPTMSA-N (InChI Key), InChI=1/C7H14O2S/c1-6-3-4-7(5-9-6)10(2)8/h6-7H,3-5H2,1-2H3/t6-,7+,10?/m1/s1 (InChI with fixed H layer), O=S(C)C1COC(C)CC1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])O1)S(=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89975
title: NMR data for InChI=1S/C13H15N/c1-2-9-13(10-6-11-14-13)12-7-4-3-5-8-12/h3-5,7-9,14H,1,6,10-11H2 (INChI), PDXDNGIZDAKZHY-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15N/c1-2-9-13(10-6-11-14-13)12-7-4-3-5-8-12/h3-5,7-9,14H,1,6,10-11H2 (InChI with fixed H layer), C(=C)=CC1(NCCC1)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89976
title: NMR data for InChI=1S/C15H23NO2/c1-14(17-2,18-3)12-15(10-7-11-16-15)13-8-5-4-6-9-13/h4-6,8-9,16H,7,10-12H2,1-3H3 (INChI), DAHRNXBNFMETRP-UHFFFAOYSA-N (InChI Key), InChI=1/C15H23NO2/c1-14(17-2,18-3)12-15(10-7-11-16-15)13-8-5-4-6-9-13/h4-6,8-9,16H,7,10-12H2,1-3H3 (InChI with fixed H layer), O(C)C(OC)(C)CC1(NCCC1)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89977
title: NMR data for InChI=1S/C13H15N/c1-2-9-13(10-6-11-14-13)12-7-4-3-5-8-12/h1,3-5,7-8,14H,6,9-11H2 (INChI), QZFKWFZGQRHUBR-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15N/c1-2-9-13(10-6-11-14-13)12-7-4-3-5-8-12/h1,3-5,7-8,14H,6,9-11H2 (InChI with fixed H layer), C#CCC1(NCCC1)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89978
title: NMR data for InChI=1S/C14H19NO/c1-12(16-2)11-14(9-6-10-15-14)13-7-4-3-5-8-13/h3-5,7-8,15H,1,6,9-11H2,2H3 (INChI), HAFZEPLTQBXBAC-UHFFFAOYSA-N (InChI Key), InChI=1/C14H19NO/c1-12(16-2)11-14(9-6-10-15-14)13-7-4-3-5-8-13/h3-5,7-8,15H,1,6,9-11H2,2H3 (InChI with fixed H layer), O(C(=C)CC1(NCCC1)c2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89979
title: NMR data for InChI=1S/C15H19N/c1-4-14(2,3)15(11-8-12-16-15)13-9-6-5-7-10-13/h1,5-7,9-10,16H,8,11-12H2,2-3H3 (INChI), FBCCDBCBBFEBCJ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H19N/c1-4-14(2,3)15(11-8-12-16-15)13-9-6-5-7-10-13/h1,5-7,9-10,16H,8,11-12H2,2-3H3 (InChI with fixed H layer), C#CC(C)(C)C1(NCCC1)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89980
title: NMR data for InChI=1S/C13H15N/c1-10-9-13(12-6-4-8-14-12)7-3-2-5-11(10)13/h2-3,5,7,11H,1,4,6,8-9H2 (INChI), HRHDRXQHZNFWBL-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15N/c1-10-9-13(12-6-4-8-14-12)7-3-2-5-11(10)13/h2-3,5,7,11H,1,4,6,8-9H2 (InChI with fixed H layer), N1=C(CCC1)C23C=CC=CC3C(=C)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89981
title: NMR data for [4-(4-bromo-2-methylpyrazol-3-yl)-2-oxobutyl] acetate
DOI: 10.18716/nmrshiftdb2/89982
title: NMR data for (4bR,10bR)-4b,5,6,10b,11,12-hexahydroisoquinolino[4,3-c]quinoline
DOI: 10.18716/nmrshiftdb2/89983
title: NMR data for InChI=1S/C8H12O2/c1-2-7(9)6-4-3-5-8(6)10/h6H,2-5H2,1H3 (INChI), LYGKNTGKONXCRZ-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12O2/c1-2-7(9)6-4-3-5-8(6)10/h6H,2-5H2,1H3 (InChI with fixed H layer), O=C(CC)C1C(=O)CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89984
title: NMR data for InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)17-9-10-7-5-4-6-8-11(15)14-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)/b7-5- (INChI), XUXBZYBFYIVROF-ALCCZGGFSA-N (InChI Key), InChI=1/C13H21NO4/c1-13(2,3)18-12(16)17-9-10-7-5-4-6-8-11(15)14-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)/b7-5-/f/h14H (InChI with fixed H layer), O=C(OCC1C=CCCCC(=O)N1)OC(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC(=O)OC([H])([H])C1([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89985
title: NMR data for InChI=1S/C8H13NO2/c10-6-7-4-2-1-3-5-8(11)9-7/h2,4,7,10H,1,3,5-6H2,(H,9,11)/b4-2- (INChI), UFPAZBJKOLWGST-RQOWECAXSA-N (InChI Key), InChI=1/C8H13NO2/c10-6-7-4-2-1-3-5-8(11)9-7/h2,4,7,10H,1,3,5-6H2,(H,9,11)/b4-2-/f/h9H (InChI with fixed H layer), O=C1NC(C=CCCC1)CO (SMILES), C1([H])([H])C([H])=C([H])C([H])(C([H])([H])O[H])N([H])C(=O)C([H])([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89986
title: NMR data for InChI=1S/C15H16O2/c1-2-7-13(8-3-1)15(10-4-5-12-17-15)14-9-6-11-16-14/h1-9,14H,10-12H2 (INChI), AWBIHANBZJKXCD-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O2/c1-2-7-13(8-3-1)15(10-4-5-12-17-15)14-9-6-11-16-14/h1-9,14H,10-12H2 (InChI with fixed H layer), O1CC=CC1C2(OCC=CC2)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/89987
title: NMR data for 4-amino-1-[(1S,4S,6R)-6-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-4-yl]pyrimidin-2-one
DOI: 10.18716/nmrshiftdb2/89988
title: NMR data for 1-[(1S,4S,6R)-6-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-4-yl]pyrimidine-2,4-dione
DOI: 10.18716/nmrshiftdb2/89989
title: NMR data for 1-(4,4-dimethylpent-2-ynyl)pyrrolidine
DOI: 10.18716/nmrshiftdb2/89990
title: NMR data for 4-(4,4-dimethylpent-2-ynyl)morpholine
DOI: 10.18716/nmrshiftdb2/89991
title: NMR data for InChI=1S/C14H25N/c1-12-8-6-9-13(2)15(12)11-7-10-14(3,4)5/h12-13H,6,8-9,11H2,1-5H3 (INChI), CNDDNUKXAOINRR-UHFFFAOYSA-N (InChI Key), InChI=1/C14H25N/c1-12-8-6-9-13(2)15(12)11-7-10-14(3,4)5/h12-13H,6,8-9,11H2,1-5H3 (InChI with fixed H layer), C(#CC(C)(C)C)CN1C(C)CCCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/89992
title: NMR data for 1-(4,4-dimethylpent-2-ynyl)-2,2,6,6-tetramethylpiperidine
DOI: 10.18716/nmrshiftdb2/89993
title: NMR data for 1-(4,4-dimethylpent-2-ynyl)-4-methylpiperidine
DOI: 10.18716/nmrshiftdb2/89994
title: NMR data for 5,5,6,6,11,11,12,12-octamethylcyclododeca-1,3,7,9-tetrayne
DOI: 10.18716/nmrshiftdb2/89995
title: NMR data for 3-(2-methoxyethoxymethoxy)pentanedinitrile
DOI: 10.18716/nmrshiftdb2/89996
title: NMR data for InChI=1S/C13H13NO4/c1-17-12(15)9-11(7-8-14)18-13(16)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3 (INChI), KZBKWDMGVQJTDC-UHFFFAOYSA-N (InChI Key), InChI=1/C13H13NO4/c1-17-12(15)9-11(7-8-14)18-13(16)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3 (InChI with fixed H layer), N#CCC(OC(=O)c1ccccc1)CC(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/89997
title: NMR data for InChI=1S/C11H18O2/c1-6-11(13)8(12)9(2,3)7-10(11,4)5/h6,13H,1,7H2,2-5H3 (INChI), MBWKPPUPWDASBN-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O2/c1-6-11(13)8(12)9(2,3)7-10(11,4)5/h6,13H,1,7H2,2-5H3 (InChI with fixed H layer), O=C1C(O)(C=C)C(C)(C)CC1(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89998
title: NMR data for (3aS,9aR)-9a-hydroxy-2,3,3a,9-tetrahydro-1H-cyclopenta[b]naphthalen-4-one
DOI: 10.18716/nmrshiftdb2/89999
title: NMR data for InChI=1S/C14H18OS/c1-3-8-14(11-12(15)4-2)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,11H2,1-2H3 (INChI), BCLVHEOTBNRAFB-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18OS/c1-3-8-14(11-12(15)4-2)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,11H2,1-2H3 (InChI with fixed H layer), OC(CC)CC(C#CC)Sc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90000
title: NMR data for InChI=1S/C14H18OS/c1-3-4-8-14(11-12(2)15)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,3,11H2,1-2H3 (INChI), DMFDXLNJXCYIQM-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18OS/c1-3-4-8-14(11-12(2)15)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,3,11H2,1-2H3 (InChI with fixed H layer), OC(C)CC(C#CCC)Sc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90001
title: NMR data for InChI=1S/C11H18OS2/c1-3-4-6-11(9-10(2)12)13-7-5-8-14-11/h10,12H,3,5,7-9H2,1-2H3 (INChI), RWQPSVDFVKEQQX-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18OS2/c1-3-4-6-11(9-10(2)12)13-7-5-8-14-11/h10,12H,3,5,7-9H2,1-2H3 (InChI with fixed H layer), OC(C)CC1(C#CCC)SCCCS1 (SMILES)
DOI: 10.18716/nmrshiftdb2/90002
title: NMR data for 2-(hydroxymethyl)-4-nitrophenol
DOI: 10.18716/nmrshiftdb2/90003
title: NMR data for InChI=1S/C12H22OS2/c1-5-8-9-12(14-6-2,15-7-3)10-11(4)13/h11,13H,5-7,10H2,1-4H3 (INChI), FAELAMSNQWGTLH-UHFFFAOYSA-N (InChI Key), InChI=1/C12H22OS2/c1-5-8-9-12(14-6-2,15-7-3)10-11(4)13/h11,13H,5-7,10H2,1-4H3 (InChI with fixed H layer), OC(C)CC(C#CCC)(SCC)SCC (SMILES)
DOI: 10.18716/nmrshiftdb2/90004
title: NMR data for InChI=1S/C17H24O2S2/c1-2-16(18)13-17(20-11-6-12-21-17)9-10-19-14-15-7-4-3-5-8-15/h3-5,7-10,16,18H,2,6,11-14H2,1H3/b10-9+ (INChI), DUOBWYOPEHZJQM-MDZDMXLPSA-N (InChI Key), InChI=1/C17H24O2S2/c1-2-16(18)13-17(20-11-6-12-21-17)9-10-19-14-15-7-4-3-5-8-15/h3-5,7-10,16,18H,2,6,11-14H2,1H3/b10-9+ (InChI with fixed H layer), OC(CC)CC1(SCCCS1)C=COCc2ccccc2 (SMILES), C([H])([H])([H])C([H])([H])C([H])(C([H])([H])C1(C([H])=C([H])OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])SC([H])([H])C([H])([H])C([H])([H])S1)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90005
title: NMR data for InChI=1S/C8H12O2/c1-3-4-5-8(10)6-7(2)9/h7,9H,3,6H2,1-2H3 (INChI), CURQBQMQCPSPBI-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12O2/c1-3-4-5-8(10)6-7(2)9/h7,9H,3,6H2,1-2H3 (InChI with fixed H layer), O=C(C#CCC)CC(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90006
title: NMR data for 2-ethylbutanenitrile
DOI: 10.18716/nmrshiftdb2/90007
title: NMR data for cyclobutanecarbonitrile
DOI: 10.18716/nmrshiftdb2/90008
title: NMR data for InChI=1S/C11H19N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-7H2,1-3H3/t9-,10+ (INChI), UWGIZGGCJCFYKA-AOOOYVTPSA-N (InChI Key), InChI=1/C11H19N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-7H2,1-3H3/t9-,10+ (InChI with fixed H layer), N#CC1CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90009
title: NMR data for InChI=1S/C10H19NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h8-9H,4-7H2,1-3H3/t8-,9+ (INChI), ITQUGHDCTPAINF-DTORHVGOSA-N (InChI Key), InChI=1/C10H19NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h8-9H,4-7H2,1-3H3/t8-,9+ (InChI with fixed H layer), O=[N+]([O-])C1CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])[N+](=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90010
title: NMR data for InChI=1S/C12H21N/c1-11(2,3)10-5-7-12(4,9-13)8-6-10/h10H,5-8H2,1-4H3/t10-,12- (INChI), PAXRVLIWJTVZSS-UMSPYCQHSA-N (InChI Key), InChI=1/C12H21N/c1-11(2,3)10-5-7-12(4,9-13)8-6-10/h10H,5-8H2,1-4H3/t10-,12- (InChI with fixed H layer), N#CC1(C)CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])C1([H])[H])C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90011
title: NMR data for InChI=1S/C12H21N/c1-11(2,3)10-5-7-12(4,9-13)8-6-10/h10H,5-8H2,1-4H3/t10-,12+ (INChI), PAXRVLIWJTVZSS-KLPPZKSPSA-N (InChI Key), InChI=1/C12H21N/c1-11(2,3)10-5-7-12(4,9-13)8-6-10/h10H,5-8H2,1-4H3/t10-,12+ (InChI with fixed H layer), N#CC1(C)CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])C1([H])[H])C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90012
title: NMR data for InChI=1S/C11H21NO2/c1-10(2,3)9-5-7-11(4,8-6-9)12(13)14/h9H,5-8H2,1-4H3/t9-,11+ (INChI), HMKJRXOFRAIWHE-JGZJWPJOSA-N (InChI Key), InChI=1/C11H21NO2/c1-10(2,3)9-5-7-11(4,8-6-9)12(13)14/h9H,5-8H2,1-4H3/t9-,11+ (InChI with fixed H layer), O=[N+]([O-])C1(C)CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])C1([H])[H])[N+](=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90013
title: NMR data for InChI=1S/C10H19NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h8-9H,4-7H2,1-3H3/t8-,9- (INChI), ITQUGHDCTPAINF-KYZUINATSA-N (InChI Key), InChI=1/C10H19NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h8-9H,4-7H2,1-3H3/t8-,9- (InChI with fixed H layer), O=[N+]([O-])C1CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])[N+](=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90014
title: NMR data for InChI=1S/C11H19N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-7H2,1-3H3/t9-,10- (INChI), UWGIZGGCJCFYKA-MGCOHNPYSA-N (InChI Key), InChI=1/C11H19N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-7H2,1-3H3/t9-,10- (InChI with fixed H layer), N#CC1CCC(CC1)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90015
title: NMR data for (1S,3R,4R)-3-nitrobicyclo[2.2.1]heptane
DOI: 10.18716/nmrshiftdb2/90016
title: NMR data for 4-nitrobicyclo[2.2.1]heptane
DOI: 10.18716/nmrshiftdb2/90017
title: NMR data for bicyclo[2.2.1]heptane-4-carbonitrile
DOI: 10.18716/nmrshiftdb2/90018
title: NMR data for bicyclo[2.2.2]octane-4-carbonitrile
DOI: 10.18716/nmrshiftdb2/90019
title: NMR data for 1-benzofuran-3-yl-(4-hydroxy-3,5-diiodophenyl)methanone
DOI: 10.18716/nmrshiftdb2/90020
title: NMR data for [chloro(diphenyl)methyl]benzene
DOI: 10.18716/nmrshiftdb2/90248
title: NMR data for [dichloro(phenyl)methyl]benzene
DOI: 10.18716/nmrshiftdb2/90249
title: NMR data for [chloro(phenyl)methyl]benzene
DOI: 10.18716/nmrshiftdb2/90250
title: NMR data for [ethoxy(diphenyl)methyl]benzene
DOI: 10.18716/nmrshiftdb2/90251
title: NMR data for [methoxy(diphenyl)methyl]benzene
DOI: 10.18716/nmrshiftdb2/90252
title: NMR data for InChI=1S/C3H4I2O/c4-1-3(5)2-6/h1,6H,2H2/b3-1+ (INChI), CYYOKOZRJLDIIJ-HNQUOIGGSA-N (InChI Key), InChI=1/C3H4I2O/c4-1-3(5)2-6/h1,6H,2H2/b3-1+ (InChI with fixed H layer), IC=C(I)CO (SMILES), C([H])(=C(C([H])([H])O[H])I)I (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90253
title: NMR data for 1,2-diiodobenzene
DOI: 10.18716/nmrshiftdb2/90254
title: NMR data for 1,2,4,5-tetraiodobenzene
DOI: 10.18716/nmrshiftdb2/90255
title: NMR data for 1,2,3,4,5,6-hexaiodobenzene
DOI: 10.18716/nmrshiftdb2/90256
title: NMR data for 1,2-diiodocyclopentene
DOI: 10.18716/nmrshiftdb2/90257
title: NMR data for (E)-2,3-diiodobut-2-enoic acid
DOI: 10.18716/nmrshiftdb2/90258
title: NMR data for methyl 4-tert-butyl-1-methylcyclohexane-1-carboxylate
DOI: 10.18716/nmrshiftdb2/90259
title: NMR data for 7-tert-butylcyclohepta-1,3,5-triene
DOI: 10.18716/nmrshiftdb2/90260
title: NMR data for 1-ethynylcyclopentan-1-ol
DOI: 10.18716/nmrshiftdb2/90261
title: NMR data for InChI=1S/C4H5N3/c1-3-4(2)6-7-5/h1,4H,2H3 (INChI), AWEOLTSSYYXDIH-UHFFFAOYSA-N (InChI Key), InChI=1/C4H5N3/c1-3-4(2)6-7-5/h1,4H,2H3 (InChI with fixed H layer), [N-]=[N+]=NC(C#C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90263
title: NMR data for 2-phenylethynyl 4-methylbenzenesulfonate
DOI: 10.18716/nmrshiftdb2/90262
title: NMR data for N,N-dimethylprop-2-yn-1-amine
DOI: 10.18716/nmrshiftdb2/90264
title: NMR data for InChI=1S/C7H9NO3/c1-3-6(11-2)5(4-8)7(9)10/h3H2,1-2H3,(H,9,10)/b6-5- (INChI), WGLQRTKZYVUGTI-WAYWQWQTSA-N (InChI Key), InChI=1/C7H9NO3/c1-3-6(11-2)5(4-8)7(9)10/h3H2,1-2H3,(H,9,10)/b6-5-/f/h9H (InChI with fixed H layer), N#CC(C(=O)O)=C(OC)CC (SMILES), C([H])([H])([H])C([H])([H])C(=C(C#N)C(=O)O[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90265
title: NMR data for InChI=1S/C7H11NO2/c1-5(4-8)7(10-3)6(2)9/h6,9H,1-3H3/b7-5+ (INChI), UMNBSOIWKFKGCK-FNORWQNLSA-N (InChI Key), InChI=1/C7H11NO2/c1-5(4-8)7(10-3)6(2)9/h6,9H,1-3H3/b7-5+ (InChI with fixed H layer), N#CC(=C(OC)C(O)C)C (SMILES), C([H])([H])([H])C(=C(C([H])(C([H])([H])[H])O[H])OC([H])([H])[H])C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/90266
title: NMR data for 5-chloro-2-ethynylaniline
DOI: 10.18716/nmrshiftdb2/90267
title: NMR data for tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate
DOI: 10.18716/nmrshiftdb2/90268
title: NMR data for InChI=1S/C16H20N4O3/c1-5-12(21)10-9-11-7-6-8-13-14(11)20(19-17-13)18-15(22)23-16(2,3)4/h6-8,12,21H,5H2,1-4H3,(H,18,22) (INChI), RRYSDDRLQYLGGY-UHFFFAOYSA-N (InChI Key), InChI=1/C16H20N4O3/c1-5-12(21)10-9-11-7-6-8-13-14(11)20(19-17-13)18-15(22)23-16(2,3)4/h6-8,12,21H,5H2,1-4H3,(H,18,22)/f/h18H (InChI with fixed H layer), O=C(OC(C)(C)C)Nn1nnc2cccc(C#CC(O)CC)c21 (SMILES)
DOI: 10.18716/nmrshiftdb2/90269
title: NMR data for 3-nitrobenzonitrile
DOI: 10.18716/nmrshiftdb2/90270
title: NMR data for 4-[(Z)-1-methoxyprop-1-enyl]benzonitrile
DOI: 10.18716/nmrshiftdb2/90271
title: NMR data for 2,2,3,4-tetramethyl-3-propan-2-ylpentanenitrile
DOI: 10.18716/nmrshiftdb2/90272
title: NMR data for InChI=1S/C11H13N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3 (INChI), IAZOLAFPWWQXGU-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3 (InChI with fixed H layer), N#CC(c1ccccc1)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90273
title: NMR data for InChI=1S/C11H21N/c1-8(2)11(6,9(3)4)10(5)7-12/h8-10H,1-6H3 (INChI), VUCAFIBINREIIB-UHFFFAOYSA-N (InChI Key), InChI=1/C11H21N/c1-8(2)11(6,9(3)4)10(5)7-12/h8-10H,1-6H3 (InChI with fixed H layer), N#CC(C)C(C)(C(C)C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/90274
title: NMR data for 3-methyl-2-propan-2-ylbutanenitrile
DOI: 10.18716/nmrshiftdb2/90275
title: NMR data for 1-methoxy-2-(2-methylselanylethynyl)benzene
DOI: 10.18716/nmrshiftdb2/90276
title: NMR data for 2-[2,5-dimethoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
DOI: 10.18716/nmrshiftdb2/90277
title: NMR data for 4-[2,5-dibutoxy-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-methylbut-3-yn-2-ol