| SpectraBase Spectrum ID |
2hLfRMH9mVq |
| Name |
2,3-Cyclohexamethylene-3,4-dihydro-5H-7-benzoyl-1,5-benzodiazepine-4-spiro-1-cyclooctane |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
428.282763786 u |
| Formula |
C29H36N2O |
| InChI |
InChI=1S/C29H36N2O/c32-28(22-13-7-6-8-14-22)23-17-18-26-27(21-23)31-29(19-11-4-1-5-12-20-29)24-15-9-2-3-10-16-25(24)30-26/h6-8,13-14,17-18,21,24,31H,1-5,9-12,15-16,19-20H2 |
| InChIKey |
JCIHVJGQVLAFEI-UHFFFAOYSA-N |
| Molecular Weight |
428.620 g/mol |
| SMILES |
C12=NC=3C(NC4(C2CCCCCC1)CCCCCCC4)=CC(=CC3)C(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.874994 |
