| SpectraBase Spectrum ID |
KlDqBF9UUtc |
| Name |
(3S,4R,5R,6S)-N-Benzyl-3,6-dioxybenzoyl-4,5-dihydroxyazepane |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
461.183837587 u |
| Formula |
C27H27NO6 |
| InChI |
InChI=1S/C27H27NO6/c29-24-22(33-26(31)20-12-6-2-7-13-20)17-28(16-19-10-4-1-5-11-19)18-23(25(24)30)34-27(32)21-14-8-3-9-15-21/h1-15,22-25,29-30H,16-18H2/t22-,23-,24+,25+/m0/s1 |
| InChIKey |
HVGOUAVYPUNAEY-CXSMSNRLSA-N |
| Molecular Weight |
461.514 g/mol |
| SMILES |
[C@@]1([C@]([C@@]([C@@](OC(=O)C2=CC=CC=C2)(CN(C1)CC1=CC=CC=C1)[H])(O)[H])(O)[H])(OC(=O)C1=CC=CC=C1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.868742 |
