| SpectraBase Spectrum ID |
LgT35tGTnqt |
| Name |
(2S,3R,4R)-4-Hydroxy-3-nitro-2,4,6-triphenyl-cyclohexane-1,1-dicarbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
423.158291545 u |
| Formula |
C26H21N3O3 |
| InChI |
InChI=1S/C26H21N3O3/c27-17-25(18-28)22(19-10-4-1-5-11-19)16-26(30,21-14-8-3-9-15-21)24(29(31)32)23(25)20-12-6-2-7-13-20/h1-15,22-24,30H,16H2/t22?,23-,24-,26-/m1/s1 |
| InChIKey |
JJCBCUPYFKLKFB-RBQFJJEPSA-N |
| Molecular Weight |
423.472 g/mol |
| SMILES |
[C@]1([C@@](CC(C([C@@]1(C1=CC=CC=C1)[H])(C#N)C#N)C=1C=CC=CC1)(C1=CC=CC=C1)O)(N(=O)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.954786 |
