| SpectraBase Spectrum ID |
7DV5kvaXNQU |
| Name |
(3S,4S,5R,6R)-3-Methyl-5-nitro-4,6-diphenylcyclohex-1-enecarboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
337.131408092 u |
| Formula |
C20H19NO4 |
| InChI |
InChI=1S/C20H19NO4/c1-13-12-16(20(22)23)18(15-10-6-3-7-11-15)19(21(24)25)17(13)14-8-4-2-5-9-14/h2-13,17-19H,1H3,(H,22,23)/t13-,17-,18+,19+/m0/s1 |
| InChIKey |
BTTBOLKJOAXQQL-NOENWEJRSA-N |
| Molecular Weight |
337.375 g/mol |
| SMILES |
C1(=C[C@@]([C@]([C@]([C@@]1(C=1C=CC=CC1)[H])([N+](=O)[O-])[H])(C=1C=CC=CC1)[H])(C)[H])C(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.953325 |
