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(2S,3R,4R)-6-(4-Bromo-phenyl)-4-hydroxy-3-nitro-2,4-diphenyl-cyclohexane-1,1-dicarbonitrile
SpectraBase Compound ID 8CNvqGxweAj
InChI InChI=1S/C26H20BrN3O3/c27-21-13-11-18(12-14-21)22-15-26(31,20-9-5-2-6-10-20)24(30(32)33)23(25(22,16-28)17-29)19-7-3-1-4-8-19/h1-14,22-24,31H,15H2/t22?,23-,24-,26-/m1/s1
InChIKey PBZPVIILKZUGCX-RBQFJJEPSA-N
Mol Weight 502.37 g/mol
Molecular Formula C26H20BrN3O3
Exact Mass 501.068805 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1GyeyNZtr2N
Name (2S,3R,4R)-6-(4-Bromo-phenyl)-4-hydroxy-3-nitro-2,4-diphenyl-cyclohexane-1,1-dicarbonitrile
Alternate Name(s) 6-(4-Bromophenyl)-4-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarbonitrile (2S,3R,4R)-6-(4-bromophenyl)-4-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarbonitrile
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Formula C26H20BrN3O3
InChI InChI=1S/C26H20BrN3O3/c27-21-13-11-18(12-14-21)22-15-26(31,20-9-5-2-6-10-20)24(30(32)33)23(25(22,16-28)17-29)19-7-3-1-4-8-19/h1-14,22-24,31H,15H2/t22?,23-,24-,26-/m1/s1
InChIKey PBZPVIILKZUGCX-RBQFJJEPSA-N
Molecular Weight 502.368 g/mol
SMILES O[C@@]1([C@@]([C@](C(C(c2ccc(cc2)Br)C1)(C#N)C#N)(c1ccccc1)[H])(N(=O)=O)[H])c1ccccc1
SPLASH splash10-0a6r-2910000000-68e6aa76504edabfd8f8
Source of Spectrum F4-45-386-3i
Wiley ID 1736997