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4-(o-chlorophenyl)-5-{[(3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthoyl)methyl]thio}-4H-1,2,4-triazole-3-acetonitrile, monohydrobromide

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4-(o-chlorophenyl)-5-{[(3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthoyl)methyl]thio}-4H-1,2,4-triazole-3-acetonitrile, monohydrobromide
SpectraBase Compound ID 42kcs2E843D
InChI InChI=1S/C28H31ClN4OS.BrH/c1-6-18-15-20-21(28(4,5)13-12-27(20,2)3)16-19(18)24(34)17-35-26-32-31-25(11-14-30)33(26)23-10-8-7-9-22(23)29;/h7-10,15-16H,6,11-13,17H2,1-5H3;1H
InChIKey KAYLUKKXYUVPEX-UHFFFAOYSA-N
Mol Weight 588.008 g/mol
Molecular Formula C28H32BrClN4OS
Exact Mass 586.116874 g/mol

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID WGIgCy01B2
Name 4-(o-chlorophenyl)-5-{[(3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthoyl)methyl]thio}-4H-1,2,4-triazole-3-acetonitrile, monohydrobromide
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Formula C28H32BrClN4OS
InChI InChI=1S/C28H31ClN4OS.BrH/c1-6-18-15-20-21(28(4,5)13-12-27(20,2)3)16-19(18)24(34)17-35-26-32-31-25(11-14-30)33(26)23-10-8-7-9-22(23)29;/h7-10,15-16H,6,11-13,17H2,1-5H3;1H
InChIKey KAYLUKKXYUVPEX-UHFFFAOYSA-N
Instrument Name Varian CFT-20
Sadtler NMR Number 26587M
Solvent Polysol-d