| SpectraBase Spectrum ID |
qoo3fbV3hH |
| Name |
(1R,3S)-4-Thia-2-azapodophylotoxin |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
417.088223123 u |
| Formula |
C20H19NO7S |
| InChI |
InChI=1S/C20H19NO7S/c1-23-14-4-10(5-15(24-2)19(14)25-3)18-11-6-12-13(28-9-27-12)7-16(11)29-17-8-26-20(22)21(17)18/h4-7,17-18H,8-9H2,1-3H3/t17-,18+/m0/s1 |
| InChIKey |
PAVQULCWZOWVDW-ZWKOTPCHSA-N |
| Molecular Weight |
417.432 g/mol |
| SMILES |
[C@]1(N2[C@@](SC3=CC=4OCOC4C=C13)(COC2=O)[H])(C1=CC(OC)=C(C(=C1)OC)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.874337 |
