| SpectraBase Spectrum ID |
CNo5mjbUlLn |
| Name |
1H-Isoindole-4-carboxylic acid, 2,3,3A,4,5,7A-hexahydro-3-oxo-2-(phenylmethyl)-, methyl ester, (3A.alpha.,4.beta.,7A.alpha.)-(.+-.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
285.136493473 u |
| Formula |
C17H19NO3 |
| InChI |
InChI=1S/C17H19NO3/c1-21-17(20)14-9-5-8-13-11-18(16(19)15(13)14)10-12-6-3-2-4-7-12/h2-8,13-15H,9-11H2,1H3/t13-,14-,15+/m0/s1 |
| InChIKey |
MIVBRKCFHJKKAG-SOUVJXGZSA-N |
| SMILES |
C1(N(C[C@@]2(C=CC[C@@]([C@]12[H])(C(=O)OC)[H])[H])CC=1C=CC=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.911215 |
