| SpectraBase Spectrum ID |
2PARcVaiH4w |
| Name |
3-Ethenyl-1,2,3,6,11,11A-hexahydro-8,9-dimethoxybenzo[D]pyrrolo[1,2-A]azepin-5-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
287.152143537 u |
| Formula |
C17H21NO3 |
| InChI |
InChI=1S/C17H21NO3/c1-4-12-13-10-16(21-3)15(20-2)8-11(13)9-17(19)18-7-5-6-14(12)18/h4,8,10,12,14H,1,5-7,9H2,2-3H3/t12-,14+/m1/s1 |
| InChIKey |
PPQUPJPQTXKZAN-OCCSQVGLSA-N |
| SMILES |
C1(N2[C@]([C@@](C3=CC(=C(C=C3C1)OC)OC)(C=C)[H])(CCC2)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.881319 |
![3-Ethenyl-1,2,3,6,11,11a-hexahydro-8,9-dimethoxybenzo[d]pyrrolo[1,2-a]azepin-5-one](/api/spectrum/2PARcVaiH4w/structure.png?h=300&w=458 "3-Ethenyl-1,2,3,6,11,11a-hexahydro-8,9-dimethoxybenzo[d]pyrrolo[1,2-a]azepin-5-one")
