| SpectraBase Spectrum ID |
4JWvSr5FKcH |
| Name |
2(S),11(R),11A(S)-2,8-Dihydroxy-7,11-dimethoxy-1,2,3,10,11,11A-hexahydro-5H-pyrrolo[2,1-C][1,4]benzodiazepin-5-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
294.121571683 u |
| Formula |
C14H18N2O5 |
| InChI |
InChI=1S/C14H18N2O5/c1-20-12-4-8-9(5-11(12)18)15-13(21-2)10-3-7(17)6-16(10)14(8)19/h4-5,7,10,13,15,17-18H,3,6H2,1-2H3/t7-,10-,13+/m0/s1 |
| InChIKey |
FDZKMDGYTVIWIB-LCWDIZFYSA-N |
| SMILES |
OC=1C=C2C(C(N3C[C@@](C[C@]3([C@@](N2)([H])OC)[H])([H])O)=O)=CC1OC |
| Spectrum/Structure Validation Score (Raman) |
0.772349 |
![2(S),11(R),11A(S)-2,8-Dihydroxy-7,11-dimethoxy-1,2,3,10,11,11A-hexahydro-5H-pyrrolo[2,1-C][1,4]benzodiazepin-5-one](/api/spectrum/4JWvSr5FKcH/structure.png?h=300&w=458 "2(S),11(R),11A(S)-2,8-Dihydroxy-7,11-dimethoxy-1,2,3,10,11,11A-hexahydro-5H-pyrrolo[2,1-C][1,4]benzodiazepin-5-one")
