| SpectraBase Spectrum ID |
4STbMuFXaGN |
| Name |
(+-)-3-methoxy-14-aza-17-thia-8-isoestra-1,3,5(10)-triene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
289.150035538 u |
| Formula |
C17H23NOS |
| InChI |
InChI=1S/C17H23NOS/c1-17-8-7-15-14-5-4-13(19-2)11-12(14)3-6-16(15)18(17)9-10-20-17/h4-5,11,15-16H,3,6-10H2,1-2H3/t15-,16+,17+/m1/s1 |
| InChIKey |
QERVWSXUOBQQQR-IKGGRYGDSA-N |
| SMILES |
[C@]12(N(CCS2)[C@@]2([C@](CC1)(C1=CC=C(C=C1CC2)OC)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844616 |
