| SpectraBase Spectrum ID |
6UPwHh1oYDe |
| Name |
(2S,3R,4R)-4-Hydroxy-3-nitro-2,4-diphenyl-6-p-tolyl-cyclohexane-1,1-dicarbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
437.173941610 u |
| Formula |
C27H23N3O3 |
| InChI |
InChI=1S/C27H23N3O3/c1-19-12-14-20(15-13-19)23-16-27(31,22-10-6-3-7-11-22)25(30(32)33)24(26(23,17-28)18-29)21-8-4-2-5-9-21/h2-15,23-25,31H,16H2,1H3/t23?,24-,25-,27-/m1/s1 |
| InChIKey |
KURBLEDODHOAJX-VKLGIEGMSA-N |
| Molecular Weight |
437.499 g/mol |
| SMILES |
[C@]1([C@@](CC(C([C@@]1(C1=CC=CC=C1)[H])(C#N)C#N)C=1C=CC(=CC1)C)(C1=CC=CC=C1)O)(N(=O)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.817225 |
