| SpectraBase Spectrum ID |
7T6Wm3mRIPb |
| Name |
(2S,3R,4S)-4-Hydroxy-6-(4-methoxy-phenyl)-3-nitro-2,4-diphenyl-cyclohexane-1,1-dicarbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
453.168856229 u |
| Formula |
C27H23N3O4 |
| InChI |
InChI=1S/C27H23N3O4/c1-34-22-14-12-19(13-15-22)23-16-27(31,21-10-6-3-7-11-21)25(30(32)33)24(26(23,17-28)18-29)20-8-4-2-5-9-20/h2-15,23-25,31H,16H2,1H3/t23?,24-,25-,27+/m1/s1 |
| InChIKey |
DHBYMOZWFYBFBE-XZHPJYJPSA-N |
| Molecular Weight |
453.498 g/mol |
| SMILES |
[C@]1([C@](CC(C([C@@]1(C1=CC=CC=C1)[H])(C#N)C#N)C=1C=CC(=CC1)OC)(C1=CC=CC=C1)O)(N(=O)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871181 |
