| SpectraBase Spectrum ID |
Di2bIb7OZmP |
| Name |
(3ar,7R,7as)-7-Chloranyl-1-[(6-iodanyl-1,3-benzodioxol-5-yl)methyl]-2,3,3A,4,5,6,7,7A-octahydroindole |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
419.014901554 u |
| Formula |
C16H19ClINO2 |
| InChI |
InChI=1S/C16H19ClINO2/c17-12-3-1-2-10-4-5-19(16(10)12)8-11-6-14-15(7-13(11)18)21-9-20-14/h6-7,10,12,16H,1-5,8-9H2/t10-,12-,16+/m1/s1 |
| InChIKey |
BEPZFAUUVHMOIF-SIVJFFJCSA-N |
| Molecular Weight |
419.690 g/mol |
| SMILES |
C(N1[C@]2([C@@](CCC[C@]2(Cl)[H])([H])CC1)[H])C1=C(C=C2C(=C1)OCO2)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.922864 |
![(3aR,7R,7aS)-7-chloranyl-1-[(6-iodanyl-1,3-benzodioxol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole](/api/spectrum/Di2bIb7OZmP/structure.png?h=300&w=458 "(3aR,7R,7aS)-7-chloranyl-1-[(6-iodanyl-1,3-benzodioxol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole")
