| SpectraBase Spectrum ID |
BJ4OmcREpre |
| Name |
rel-(7R,8R,3'R,4'S)-3',4'-Dimethoxy-3,4-methylenedioxy-6'-oxo-.delta.-(1',8')-8,3','7.0.4'-neolignan |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
372.157288487 u |
| Formula |
C21H24O6 |
| InChI |
InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19-,20-,21+/m1/s1 |
| InChIKey |
YVRYZXAHRGGELT-JUDQEUQKSA-N |
| Molecular Weight |
372.417 g/mol |
| SMILES |
[C@@]12([C@@](C=C(C(C2)=O)CC=C)([C@](C)([C@@](O1)(C1=CC=2OCOC2C=C1)[H])[H])OC)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.860755 |
