| SpectraBase Spectrum ID |
DMDv51x87B0 |
| Name |
2-Benzyl-6,7-diethoxy-4-(4-methylbenzyl)-1,4-dihydroisoquinoline-3,5,8-trione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
459.204573033 u |
| Formula |
C28H29NO5 |
| InChI |
InChI=1S/C28H29NO5/c1-4-33-26-24(30)22-17-29(16-20-9-7-6-8-10-20)28(32)21(15-19-13-11-18(3)12-14-19)23(22)25(31)27(26)34-5-2/h6-14,21H,4-5,15-17H2,1-3H3 |
| InChIKey |
KLKGBXFNCCIGNZ-UHFFFAOYSA-N |
| Molecular Weight |
459.542 g/mol |
| SMILES |
C1N(C(C(C=2C(C(=C(C(C12)=O)OCC)OCC)=O)CC=1C=CC(=CC1)C)=O)CC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950562 |
