cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4649454
title: FVCOM, 3D, barotropic tidal model of the Kitikmeot Sea, Canadian Arctic Archipelago, studying the effects of sea ice on tidal propagation

description: This folder contains FVCOM set up files and reduced model results for the submitted manuscript: Lina M. Rotermund, W. J. Williams, J. M. Klymak, Y. Wu, R. K. Scharien, and C. Haas, (2021), The Effect of Sea Ice on Tidal Propagation in the Kitikmeot Sea, Canadian Arctic Archipelago, Journal of Geophysical Research - Oceans. Model set up files (.nc, .nml, and .dat files) are in this folder, including setup files for each simulation A through J. Model results were processed using self-created matlab scripts. The model results (.mat files) are the t_tide analysis of the model outputs: tidal elevation and currents (amplitude and phases) at each grid point (latitude and longitude position are provided) within the model domain for eleven tidal constituents: Q1, O1, P1, K1, N2, M2, S2, K2, MK3, M4, and MS4.
DOI: 10.18716/nmrshiftdb2/10023500
title: NMR data for 2-ethyl-3,4-dihydronaphthalen-1(2H)-one , 1(2H)-naphthalenone, 2-ethyl-3,4-dihydro- , InChI=1S/C12H14O/c1-2-9-7-8-10-5-3-4-6-11(10)12(9)13/h3-6,9H,2,7-8H2,1H3 (INChI), FTXPVDXMMIPDMC-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14O/c1-2-9-7-8-10-5-3-4-6-11(10)12(9)13/h3-6,9H,2,7-8H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2CCC1CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016699
title: NMR data for 1-(methylsulfinyl)butane , butane, 1-(methylsulfinyl)- , InChI=1S/C5H12OS/c1-3-4-5-7(2)6/h3-5H2,1-2H3 (INChI), QPKGDTBMWSPKDT-UHFFFAOYSA-N (InChI Key), InChI=1/C5H12OS/c1-3-4-5-7(2)6/h3-5H2,1-2H3 (InChI with fixed H layer), O=S(C)CCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10019163
title: NMR data for 1,7-dioxaspiro[4.4]non-2-ene-4,8-dione , 1,7-dioxaspiro[4.4]non-2-ene-4,8-dione , InChI=1S/C7H6O4/c8-5-1-2-11-7(5)3-6(9)10-4-7/h1-2H,3-4H2 (INChI), VVAVPMFPYRLMED-UHFFFAOYSA-N (InChI Key), InChI=1/C7H6O4/c8-5-1-2-11-7(5)3-6(9)10-4-7/h1-2H,3-4H2 (InChI with fixed H layer), O=C1OCC2(OC=CC2=O)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018057
title: NMR data for 3-chloro-9-methyl-1,6-dihydropyrazolo[4,3-c]phenothiazine , pyrazolo[4,3-c]phenothiazine, 3-chloro-1,6-dihydro-9-methyl- , InChI=1S/C14H10ClN3S/c1-7-2-4-9-11(6-7)19-13-10(16-9)5-3-8-12(13)17-18-14(8)15/h2-6,16H,1H3,(H,17,18) (INChI), APXANHAKVRYTND-UHFFFAOYSA-N (InChI Key), InChI=1/C14H10ClN3S/c1-7-2-4-9-11(6-7)19-13-10(16-9)5-3-8-12(13)17-18-14(8)15/h2-6,16H,1H3,(H,17,18)/f/h17H (InChI with fixed H layer), Clc1n[nH]c2c3Sc4cc(ccc4Nc3ccc12)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018355
title: NMR data for 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trien-1-yl]-2,2-dimethyloxirane , oxirane, 3-[(3E,6E)-3,7-dimethyl-3,6,8-nonatrienyl]-2,2-dimethyl- , InChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,8-9,14H,1,7,10-11H2,2-5H3/b12-8+,13-9+ (INChI), AZIHXEYENOIXEG-QHKWOANTSA-N (InChI Key), InChI=1/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,8-9,14H,1,7,10-11H2,2-5H3/b12-8+,13-9+ (InChI with fixed H layer), O1C(CCC(=CCC=C(C=C)C)C)C1(C)C (SMILES), C([H])([H])=C([H])C(=C([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])O1)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016971
title: NMR data for ornithine , ornithine , InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) (INChI), AHLPHDHHMVZTML-UHFFFAOYSA-N (InChI Key), InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)C(N)CCCN (SMILES)
DOI: 10.18716/nmrshiftdb2/10016991
title: NMR data for 1,2-diethyl-1,2-dimethyldiphosphane 1,2-disulfide , diphosphorane, 1,2-diethyl-1,2-dimethyl-, 1,2-disulfide , InChI=1S/C6H16P2S2/c1-5-7(3,9)8(4,10)6-2/h5-6H2,1-4H3 (INChI), QMFBKPDVZJCIRM-UHFFFAOYSA-N (InChI Key), InChI=1/C6H16P2S2/c1-5-7(3,9)8(4,10)6-2/h5-6H2,1-4H3 (InChI with fixed H layer), S=P(C)(CC)P(=S)(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022992
title: NMR data for methyl N-[1-methyl-2-(methylamino)-2-oxo-1-phenylethyl]valinatato , valine, N-[1-methyl-2-(methylamino)-2-oxo-1-phenylethyl]-, methyl ester , InChI=1S/C16H24N2O3/c1-11(2)13(14(19)21-5)18-16(3,15(20)17-4)12-9-7-6-8-10-12/h6-11,13,18H,1-5H3,(H,17,20) (INChI), NZIPIATVCBEAEK-UHFFFAOYSA-N (InChI Key), InChI=1/C16H24N2O3/c1-11(2)13(14(19)21-5)18-16(3,15(20)17-4)12-9-7-6-8-10-12/h6-11,13,18H,1-5H3,(H,17,20)/f/h17H (InChI with fixed H layer), O=C(OC)C(NC(C(=O)NC)(c1ccccc1)C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022022
title: NMR data for (19E)-21-hydroxy-1,2-didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate , 7,17-cyclosarpagan-17,21-diol, 1,2-didehydro-2,7-dihydro-, 17-acetate, (21alpha)- , InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12?,15?,16?,17?,19?,20-,21?/m1/s1 (INChI), BERYBAUEDCRDKM-NIOMSTNRSA-N (InChI Key), InChI=1/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12?,15?,16?,17?,19?,20-,21?/m1/s1 (InChI with fixed H layer), O=C(OC1C2C3C(=CC)C(O)N4C(C5=Nc6ccccc6C51CC42)C3)C (SMILES), C([H])([H])([H])C([H])=C1C2([H])C([H])([H])C3([H])C4=NC5=C(C([H])=C([H])C([H])=C5[H])C64C([H])([H])C([H])(C2([H])C6([H])OC(=O)C([H])([H])[H])N3C1([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017673
title: NMR data for 10,11-dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]benzodioxolo[6,5,4-de]quinoline , 5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl- , InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 (INChI), YJWBWQWUHVXPNC-UHFFFAOYSA-N (InChI Key), InChI=1/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 (InChI with fixed H layer), O(c1cc2-c3c4OCOc4cc5c3C(N(C)CC5)Cc2cc1OC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023089
title: NMR data for 6-methoxyindan-1-amine , 1H-inden-1-amine, 2,3-dihydro-6-methoxy- , InChI=1S/C10H13NO/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6,10H,3,5,11H2,1H3 (INChI), VYGIPIBKCOYHFK-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13NO/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6,10H,3,5,11H2,1H3 (InChI with fixed H layer), O(c1ccc2c(c1)C(N)CC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017911
title: NMR data for 1-(7-acetyl-8-hydroxybenzo[de]chromen-2-yl)acetone , 2-propanone, 1-(7-acetyl-8-hydroxynaphtho[1,8-bc]pyran-2-yl)- , InChI=1S/C17H14O4/c1-9(18)6-12-7-11-4-3-5-13-16(10(2)19)14(20)8-15(21-12)17(11)13/h3-5,7-8,20H,6H2,1-2H3 (INChI), KYEOFPQMKKZNAJ-UHFFFAOYSA-N (InChI Key), InChI=1/C17H14O4/c1-9(18)6-12-7-11-4-3-5-13-16(10(2)19)14(20)8-15(21-12)17(11)13/h3-5,7-8,20H,6H2,1-2H3 (InChI with fixed H layer), O=C(c1c(O)cc2OC(=Cc3cccc1c23)CC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021689
title: NMR data for 3,6-bis{(Z)-2-[3,4-bis(dodecyloxy)phenyl]-2-chlorovinyl}pyridazine , pyridazine, 3,6-bis[(Z)-2-[3,4-bis(dodecyloxy)phenyl]-2-chloroethenyl]- , InChI=1S/C68H110Cl2N2O4/c1-5-9-13-17-21-25-29-33-37-41-51-73-65-49-45-59(55-67(65)75-53-43-39-35-31-27-23-19-15-11-7-3)63(69)57-61-47-48-62(72-71-61)58-64(70)60-46-50-66(74-52-42-38-34-30-26-22-18-14-10-6-2)68(56-60)76-54-44-40-36-32-28-24-20-16-12-8-4/h45-50,55-58H,5-44,51-54H2,1-4H3/b63-57-,64-58- (INChI), LVRCMOULTFYCHJ-HMFOLRJGSA-N (InChI Key), InChI=1/C68H110Cl2N2O4/c1-5-9-13-17-21-25-29-33-37-41-51-73-65-49-45-59(55-67(65)75-53-43-39-35-31-27-23-19-15-11-7-3)63(69)57-61-47-48-62(72-71-61)58-64(70)60-46-50-66(74-52-42-38-34-30-26-22-18-14-10-6-2)68(56-60)76-54-44-40-36-32-28-24-20-16-12-8-4/h45-50,55-58H,5-44,51-54H2,1-4H3/b63-57-,64-58- (InChI with fixed H layer), ClC(=Cc1nnc(cc1)C=C(Cl)c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3 (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])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1OC([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])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C([H])C2=C([H])C([H])=C(C([H])=C(C3=C([H])C([H])=C(C(=C3[H])OC([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])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([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])([H])C([H])([H])C([H])([H])C([H])([H])[H])Cl)N=N2)Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018486
title: NMR data for N-(1,4-diacetyl-5-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide , acetamide, N-(1,4-diacetyl-4,5-dihydro-5-phenyl-1H-1,2,4-triazol-3-yl)- , InChI=1S/C14H16N4O3/c1-9(19)15-14-16-18(11(3)21)13(17(14)10(2)20)12-7-5-4-6-8-12/h4-8,13H,1-3H3,(H,15,16,19) (INChI), BVLGVHLCYJLZJI-UHFFFAOYSA-N (InChI Key), InChI=1/C14H16N4O3/c1-9(19)15-14-16-18(11(3)21)13(17(14)10(2)20)12-7-5-4-6-8-12/h4-8,13H,1-3H3,(H,15,16,19)/f/h15H (InChI with fixed H layer), O=C(NC1=NN(C(=O)C)C(c2ccccc2)N1C(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018145
title: NMR data for 9-oxo-9H-quino[4,3,2-de]-1,10-phenanthrolin-5-yl acetate , 9H-quino[4,3,2-de][1,10]phenanthrolin-9-one, 5-(acetyloxy)- , InChI=1S/C20H11N3O3/c1-10(24)26-11-4-5-15-14(9-11)12-6-8-22-18-16(12)19(23-15)20(25)13-3-2-7-21-17(13)18/h2-9H,1H3 (INChI), SPBRSVQYMNGSPF-UHFFFAOYSA-N (InChI Key), InChI=1/C20H11N3O3/c1-10(24)26-11-4-5-15-14(9-11)12-6-8-22-18-16(12)19(23-15)20(25)13-3-2-7-21-17(13)18/h2-9H,1H3 (InChI with fixed H layer), O=C(Oc1ccc2nc3C(=O)c4cccnc4-c5nccc(c2c1)c53)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023406
title: NMR data for 3-[hydroxy(phenyl)methyl]-4H-thiochromen-4-one , 4H-1-benzothiopyran-4-one, 3-(hydroxyphenylmethyl)- , InChI=1S/C16H12O2S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-10,15,17H (INChI), BBGAZYMZLWDZIL-UHFFFAOYSA-N (InChI Key), InChI=1/C16H12O2S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-10,15,17H (InChI with fixed H layer), O=C1c2ccccc2SC=C1C(O)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021785
title: NMR data for 2,6-anhydro-1,3,4,5-tetrakis-O-(2,2-dimethylpropanoyl)hex-5-enitol , hex-5-enitol, 2,6-anhydro-, tetrakis(2,2-dimethylpropanoate) , InChI=1S/C26H42O9/c1-23(2,3)19(27)32-13-15-17(34-21(29)25(7,8)9)18(35-22(30)26(10,11)12)16(14-31-15)33-20(28)24(4,5)6/h14-15,17-18H,13H2,1-12H3 (INChI), NPPIOWDLEOWNNX-UHFFFAOYSA-N (InChI Key), InChI=1/C26H42O9/c1-23(2,3)19(27)32-13-15-17(34-21(29)25(7,8)9)18(35-22(30)26(10,11)12)16(14-31-15)33-20(28)24(4,5)6/h14-15,17-18H,13H2,1-12H3 (InChI with fixed H layer), O=C(OC1=COC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.21227/35fr-4a26
title: Forecast Result for February 2

description: This csv file contains the load forecasts result on Feb. 2, conducted by Hongqiao Peng.
DOI: 10.18716/nmrshiftdb2/10019048
title: NMR data for rel-(2E)-2-{[(1R,5S,6r,7s)-7-bromo-6-phenylbicyclo[3.1.1]hept-6-yl]imino}propanenitrile , propanenitrile, 2-[[(1R,5S)-7-bromo-6-phenylbicyclo[3.1.1]hept-6-yl]imino]-, (2E)- , InChI=1S/C16H17BrN2/c1-11(10-18)19-16(12-6-3-2-4-7-12)13-8-5-9-14(16)15(13)17/h2-4,6-7,13-15H,5,8-9H2,1H3/b19-11+/t13-,14+,15?,16- (INChI), KACZQMYCPPZUJY-DXXJUQKPSA-N (InChI Key), InChI=1/C16H17BrN2/c1-11(10-18)19-16(12-6-3-2-4-7-12)13-8-5-9-14(16)15(13)17/h2-4,6-7,13-15H,5,8-9H2,1H3/b19-11+/t13-,14+,15?,16- (InChI with fixed H layer), N#CC(=NC1(c2ccccc2)C3CCCC1C3Br)C (SMILES), C([H])([H])([H])C(=NC1(C2=C([H])C([H])=C([H])C([H])=C2[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C3([H])Br)C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017752
title: NMR data for benzyl {2-[(2-hydrazino-1-methyl-2-oxoethyl)amino]-2-oxoethyl}carbamate (non-preferred name) , glycinamide, prolylleucyl- , InChI=1S/C13H18N4O4/c1-9(12(19)17-14)16-11(18)7-15-13(20)21-8-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3,(H,15,20)(H,16,18)(H,17,19) (INChI), RUFWMZPCICASLB-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18N4O4/c1-9(12(19)17-14)16-11(18)7-15-13(20)21-8-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3,(H,15,20)(H,16,18)(H,17,19)/f/h15-17H (InChI with fixed H layer), O=C(OCc1ccccc1)NCC(=O)NC(C(=O)NN)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018597
title: NMR data for 7'-methyl-2'-(methylthio)-1',4',6',7'-tetrahydro-8'H-spiro[cyclopentane-1,5'-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine]-8'-thione , spiro[cyclopentane-1,5'(1'H)-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine]-8'(6'H,7'H)-thione, 1',4'-dihydro-7'-methyl-2'-(methylthio)- , InChI=1S/C10H16N6S2/c1-15-9(17)16-7(11-8(13-16)18-2)12-10(14-15)5-3-4-6-10/h14H,3-6H2,1-2H3,(H,11,12,13)/p+1 (INChI), TYCHNUPAVHRVKK-UHFFFAOYSA-O (InChI Key), InChI=1/C10H16N6S2/c1-15-9(17)16-7(11-8(13-16)18-2)12-10(14-15)5-3-4-6-10/h14H,3-6H2,1-2H3,(H,11,12,13)/p+1/fC10H17N6S2/h12-13H/q+1 (InChI with fixed H layer), S=C1N2[NH+]=C(N=C2NC3(NN1C)CCCC3)SC (SMILES), C([H])([H])([H])N1C(=S)N2C(=NC(=[N+]2[H])SC([H])([H])[H])N([H])C3(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])N1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017993
title: NMR data for 1-(12-methoxypodocarpa-8,11,13-trien-13-yl)ethanone , ethanone, 1-(4b,5,6,7,8,8a,9,10-octahydro-3-methoxy-4b,8,8-trimethyl-2-phenanthrenyl)- , InChI=1S/C20H28O2/c1-13(21)15-11-14-7-8-18-19(2,3)9-6-10-20(18,4)16(14)12-17(15)22-5/h11-12,18H,6-10H2,1-5H3 (INChI), CAMSIQFCDJQXMD-UHFFFAOYSA-N (InChI Key), InChI=1/C20H28O2/c1-13(21)15-11-14-7-8-18-19(2,3)9-6-10-20(18,4)16(14)12-17(15)22-5/h11-12,18H,6-10H2,1-5H3 (InChI with fixed H layer), O=C(c1cc2c(cc1OC)C3(C)CCCC(C)(C)C3CC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018493
title: NMR data for methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-({[(4-methylphenyl)sulfonyl]oxy}methyl)decahydronaphthalene-1-carboxylate , 1-naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, methyl ester , InChI=1S/C28H42O6S/c1-19(2)24(29)14-13-23-21(18-34-35(31,32)22-11-8-20(3)9-12-22)10-15-25-27(23,4)16-7-17-28(25,5)26(30)33-6/h8-9,11-12,19,21,23,25H,7,10,13-18H2,1-6H3 (INChI), QLLPGVUNBJQUDO-UHFFFAOYSA-N (InChI Key), InChI=1/C28H42O6S/c1-19(2)24(29)14-13-23-21(18-34-35(31,32)22-11-8-20(3)9-12-22)10-15-25-27(23,4)16-7-17-28(25,5)26(30)33-6/h8-9,11-12,19,21,23,25H,7,10,13-18H2,1-6H3 (InChI with fixed H layer), O=C(OC)C1(C)CCCC2(C)C(CCC(=O)C(C)C)C(COS(=O)(=O)c3ccc(cc3)C)CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021781
title: NMR data for 1-(ethylthio)-2,4-dimethyl-6-phenyl-2,6-diazabicyclo[2.2.0]hexane-3,5-dione , 2,6-diazabicyclo[2.2.0]hexane-3,5-dione, 1-(ethylthio)-2,4-dimethyl-6-phenyl- , InChI=1S/C14H16N2O2S/c1-4-19-14-13(2,11(17)15(14)3)12(18)16(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 (INChI), NTJUEGOJOQGWSU-UHFFFAOYSA-N (InChI Key), InChI=1/C14H16N2O2S/c1-4-19-14-13(2,11(17)15(14)3)12(18)16(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 (InChI with fixed H layer), O=C1N(c2ccccc2)C3(SCC)N(C(=O)C13C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018595
title: NMR data for 5,7-dimethyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-9lambda~5~-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-8(1H)-thione , 9lambda~5~-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-8(1H)-thione, 4,5,6,7-tetrahydro-5,7-dimethyl-2-(4-morpholinyl)- , InChI=1S/C10H17N7OS/c1-7-11-8-12-9(16-3-5-18-6-4-16)14-17(8)10(19)15(2)13-7/h7,13H,3-6H2,1-2H3,(H,11,12,14)/p+1 (INChI), VXRBLIKZLPCRKG-UHFFFAOYSA-O (InChI Key), InChI=1/C10H17N7OS/c1-7-11-8-12-9(16-3-5-18-6-4-16)14-17(8)10(19)15(2)13-7/h7,13H,3-6H2,1-2H3,(H,11,12,14)/p+1/fC10H18N7OS/h11,14H/q+1 (InChI with fixed H layer), S=C1N2[NH+]=C(N=C2NC(NN1C)C)N3CCOCC3 (SMILES), C([H])([H])([H])C1([H])N([H])C2=NC(=[N+]([H])N2C(=S)N(C([H])([H])[H])N1[H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018471
title: NMR data for 2,3,6,7-tetramethyl-1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracene-9,10-diol , 9,10-anthracenediol, 1,4,4a,5,8,8a,9,9a,10,10a-decahydro-2,3,6,7-tetramethyl- , InChI=1S/C18H28O2/c1-9-5-13-14(6-10(9)2)18(20)16-8-12(4)11(3)7-15(16)17(13)19/h13-20H,5-8H2,1-4H3/t13?,14?,15?,16?,17-,18+ (INChI), MSNYJEZHDDUIAM-OJXIMMSJSA-N (InChI Key), InChI=1/C18H28O2/c1-9-5-13-14(6-10(9)2)18(20)16-8-12(4)11(3)7-15(16)17(13)19/h13-20H,5-8H2,1-4H3/t13?,14?,15?,16?,17-,18+ (InChI with fixed H layer), OC1C2CC(=C(C)CC2C(O)C3CC(=C(C)CC13)C)C (SMILES), C([H])([H])([H])C1=C(C([H])([H])[H])C([H])([H])C2([H])C([H])(C1([H])[H])C([H])(C3([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])C3([H])C2([H])O[H])C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018248
title: NMR data for (2-amino-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl)(1H-indol-3-yl)methanone , methanone, (2-amino-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl)-1H-indol-3-yl- , InChI=1S/C21H14N6O/c22-21-26-16-15-11-6-2-4-8-14(11)24-20(15)25-18(17(16)27-21)19(28)12-9-23-13-7-3-1-5-10(12)13/h1-9,23H,(H,24,25)(H3,22,26,27) (INChI), WNDIVVRKTNRQAS-UHFFFAOYSA-N (InChI Key), InChI=1/C21H14N6O/c22-21-26-16-15-11-6-2-4-8-14(11)24-20(15)25-18(17(16)27-21)19(28)12-9-23-13-7-3-1-5-10(12)13/h1-9,23H,(H,24,25)(H3,22,26,27)/f/h24,27H,22H2 (InChI with fixed H layer), O=C(c1nc2[nH]c3ccccc3c2c4nc(N)[nH]c14)c5c[nH]c6ccccc65 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016126
title: NMR data for 7-thiabicyclo[4.1.0]heptane , 7-thiabicyclo[4.1.0]heptane , InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 (INChI), PQWJNIJNYRPOAA-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 (InChI with fixed H layer), S1C2CCCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019226
title: 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)
DOI: 10.18716/nmrshiftdb2/10022372
title: NMR data for methyl (7-hydroxy-7-methyl-1,6-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)acetate , pyrrolo[1,2-a]pyrazine-2(1H)-acetic acid, hexahydro-7-hydroxy-7-methyl-1,6-dioxo-, methyl ester , InChI=1S/C11H16N2O5/c1-11(17)5-7-9(15)12(6-8(14)18-2)3-4-13(7)10(11)16/h7,17H,3-6H2,1-2H3 (INChI), QKDUNUHUIZTPIL-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16N2O5/c1-11(17)5-7-9(15)12(6-8(14)18-2)3-4-13(7)10(11)16/h7,17H,3-6H2,1-2H3 (InChI with fixed H layer), O=C(OC)CN1C(=O)C2N(C(=O)C(O)(C)C2)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022210
title: NMR data for methyl 6-[(2-{[(allyloxy)carbonyl]amino}-4,6-O-benzylidene-2-deoxyhexopyranosyl)oxy]hexanoate , hexanoic acid, 6-[[2-deoxy-4,6-O-(phenylmethylene)-2-[[(2-propenyloxy)carbonyl]amino]hexopyranosyl]oxy]-, methyl ester , InChI=1S/C24H33NO9/c1-3-13-31-24(28)25-19-20(27)21-17(15-32-22(34-21)16-10-6-4-7-11-16)33-23(19)30-14-9-5-8-12-18(26)29-2/h3-4,6-7,10-11,17,19-23,27H,1,5,8-9,12-15H2,2H3,(H,25,28) (INChI), OWKMIONADZNFQP-UHFFFAOYSA-N (InChI Key), InChI=1/C24H33NO9/c1-3-13-31-24(28)25-19-20(27)21-17(15-32-22(34-21)16-10-6-4-7-11-16)33-23(19)30-14-9-5-8-12-18(26)29-2/h3-4,6-7,10-11,17,19-23,27H,1,5,8-9,12-15H2,2H3,(H,25,28)/f/h25H (InChI with fixed H layer), O=C(OCC=C)NC1C(OCCCCCC(=O)OC)OC2COC(OC2C1O)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022131
title: NMR data for 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene , 1,3-diazabicyclo[3.1.0]hex-3-ene, 2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl- , InChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3 (INChI), ZURRJBURTJNBNL-UHFFFAOYSA-N (InChI Key), InChI=1/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3 (InChI with fixed H layer), O=[N+]([O-])c1ccc(cc1)C2N3C2C(=NC3(C)C)c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018394
title: NMR data for N-[(3-{4-[formyl(2-hydroxyethyl)amino]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide , acetamide, N-[[3-[4-[formyl(2-hydroxyethyl)amino]phenyl]-2-oxo-5-oxazolidinyl]methyl]- , InChI=1S/C15H19N3O5/c1-11(21)16-8-14-9-18(15(22)23-14)13-4-2-12(3-5-13)17(10-20)6-7-19/h2-5,10,14,19H,6-9H2,1H3,(H,16,21) (INChI), OUAAMDDTMHBCEY-UHFFFAOYSA-N (InChI Key), InChI=1/C15H19N3O5/c1-11(21)16-8-14-9-18(15(22)23-14)13-4-2-12(3-5-13)17(10-20)6-7-19/h2-5,10,14,19H,6-9H2,1H3,(H,16,21)/f/h16H (InChI with fixed H layer), O=CN(c1ccc(cc1)N2C(=O)OC(CNC(=O)C)C2)CCO (SMILES)
DOI: 10.18716/nmrshiftdb2/10021959
title: NMR data for 3-pentyl-1-(1-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one , 2H-pyrrol-2-one, 1,5-dihydro-3-pentyl-1-(1-phenylethyl)- , InChI=1S/C17H23NO/c1-3-4-6-11-16-12-13-18(17(16)19)14(2)15-9-7-5-8-10-15/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3 (INChI), IDCBBFIQCCLTJQ-UHFFFAOYSA-N (InChI Key), InChI=1/C17H23NO/c1-3-4-6-11-16-12-13-18(17(16)19)14(2)15-9-7-5-8-10-15/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3 (InChI with fixed H layer), O=C1C(=CCN1C(c2ccccc2)C)CCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017662
title: NMR data for 5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman , ergotaman, 12'-hydroxy-2'-methyl-3',6',18-trioxo-5'-(phenylmethyl)- , InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39) (INChI), XCGSFFUVFURLIX-UHFFFAOYSA-N (InChI Key), InChI=1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/f/h35H (InChI with fixed H layer), O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)Cc4ccccc4)C)C5C=C6c7cccc8[nH]cc(c87)CC6N(C)C5 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018939
title: NMR data for 1H-pyrrolo[2,3-b]pyridine 7-oxide , 1H-pyrrolo[2,3-b]pyridine, 7-oxide , InChI=1S/C7H6N2O/c10-9-5-1-2-6-3-4-8-7(6)9/h1-5,8H (INChI), ROGGVUMLTXEIDB-UHFFFAOYSA-N (InChI Key), InChI=1/C7H6N2O/c10-9-5-1-2-6-3-4-8-7(6)9/h1-5,8H (InChI with fixed H layer), [O-][n+]1cccc2cc[nH]c21 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019026
title: NMR data for methyl 2,4-dimethyl-9-oxoindeno[2,1-b]thiopyran-9a(9H)-carboxylate , indeno[2,1-b]thiopyran-9a(9H)-carboxylic acid, 2,4-dimethyl-9-oxo-, methyl ester , InChI=1S/C16H14O3S/c1-9-8-10(2)20-16(15(18)19-3)13(9)11-6-4-5-7-12(11)14(16)17/h4-8H,1-3H3 (INChI), MEXGSERRKGZLLR-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14O3S/c1-9-8-10(2)20-16(15(18)19-3)13(9)11-6-4-5-7-12(11)14(16)17/h4-8H,1-3H3 (InChI with fixed H layer), O=C(OC)C12SC(=CC(=C2c3ccccc3C1=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022132
title: NMR data for 2,2-dimethyl-4-(2-naphthyl)-6-(4-nitrophenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene , 1,3-diazabicyclo[3.1.0]hex-3-ene, 2,2-dimethyl-4-(2-naphthalenyl)-6-(4-nitrophenyl)- , InChI=1S/C22H19N3O2/c1-22(2)23-19(17-8-7-14-5-3-4-6-16(14)13-17)21-20(24(21)22)15-9-11-18(12-10-15)25(26)27/h3-13,20-21H,1-2H3 (INChI), QEJYQBKWSSDHQV-UHFFFAOYSA-N (InChI Key), InChI=1/C22H19N3O2/c1-22(2)23-19(17-8-7-14-5-3-4-6-16(14)13-17)21-20(24(21)22)15-9-11-18(12-10-15)25(26)27/h3-13,20-21H,1-2H3 (InChI with fixed H layer), O=[N+]([O-])c1ccc(cc1)C2N3C2C(=NC3(C)C)c4ccc5ccccc5c4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018689
title: NMR data for 2-[(tert-butoxycarbonyl)amino]-4-[2-(4-nitrophenyl)ethoxy]-4-oxobutanoic acid (non-preferred name) , aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-[2-(4-nitrophenyl)ethyl] ester , InChI=1S/C17H22N2O8/c1-17(2,3)27-16(23)18-13(15(21)22)10-14(20)26-9-8-11-4-6-12(7-5-11)19(24)25/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,21,22) (INChI), SJXDXOBNYOZBHY-UHFFFAOYSA-N (InChI Key), InChI=1/C17H22N2O8/c1-17(2,3)27-16(23)18-13(15(21)22)10-14(20)26-9-8-11-4-6-12(7-5-11)19(24)25/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,21,22)/f/h18,21H (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)OCCc1ccc(cc1)[N+](=O)[O-] (SMILES)