| SpectraBase Spectrum ID |
2uD5y4KWKm3 |
| Name |
2-Acetyl-2,3,4,6,7,8-hexahydro-6-oxo-1-veratryl-8A(1H)-isoquinolinecarboxylic acid, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
401.183837587 u |
| Formula |
C22H27NO6 |
| InChI |
InChI=1S/C22H27NO6/c1-14(24)23-10-8-16-13-17(25)7-9-22(16,21(26)29-4)20(23)12-15-5-6-18(27-2)19(11-15)28-3/h5-6,11,13,20H,7-10,12H2,1-4H3 |
| InChIKey |
UZDQEDGOEMOXPN-UHFFFAOYSA-N |
| Molecular Weight |
401.459 g/mol |
| SMILES |
COC=1C=C(CC2N(CCC=3C2(CCC(C3)=O)C(OC)=O)C(C)=O)C=CC1OC |
| Spectrum/Structure Validation Score (Raman) |
0.944057 |
