| SpectraBase Spectrum ID |
BjS2mKUr075 |
| Name |
(3S)-2-(2-Chloroethyl)-3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
391.155036017 u |
| Formula |
C21H26ClNO4 |
| InChI |
InChI=1S/C21H26ClNO4/c1-24-18-7-6-15(12-20(18)26-3)17-11-14-5-8-19(25-2)21(27-4)16(14)13-23(17)10-9-22/h5-8,12,17H,9-11,13H2,1-4H3/t17-/m0/s1 |
| InChIKey |
NAEHAQHZMGKTPR-KRWDZBQOSA-N |
| Molecular Weight |
391.895 g/mol |
| SMILES |
C1N([C@@](CC=2C=CC(=C(C12)OC)OC)(C=1C=C(C(=CC1)OC)OC)[H])CCCl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.967792 |
