| SpectraBase Spectrum ID |
LGqNSzR2sBF |
| Name |
13,14-Dihydromarrubiagenin methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-14-8-10-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)11-9-15-12-18(22)25-13-15/h6,14-15,17H,5,7-13H2,1-4H3/t14-,15?,17-,20+,21-/m1/s1 |
| InChIKey |
ZEJGOBARWKNPLN-DCFBGGIKSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1C=C(C(=O)OC)[C@]2(CC[C@]([C@](CCC3CC(=O)OC3)([C@]2(C1)[H])C)(C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.896381 |
