| SpectraBase Spectrum ID |
AJgYKHASWNP |
| Name |
(2'alpha,3A'alpha,4'alpha,7'alpha,7A'A)-2-(4',7'-Dimethoxy-3A',4',7',7A'-tetrahydro-1',3'-benzodioxol-2'-yl)-4-hydroxy-3-(2''-methylprop-2''-enyl)-anthraquinone; |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
462.167853170 u |
| Formula |
C27H26O7 |
| InChI |
InChI=1S/C27H26O7/c1-13(2)11-16-17(27-33-25-19(31-3)9-10-20(32-4)26(25)34-27)12-18-21(24(16)30)23(29)15-8-6-5-7-14(15)22(18)28/h5-10,12,19-20,25-27,30H,1,11H2,2-4H3/t19-,20+,25+,26-,27- |
| InChIKey |
SSWUSMCTAXAPNW-HLBJSZPOSA-N |
| Molecular Weight |
462.498 g/mol |
| SMILES |
[C@]1(O[C@]2([C@@](O1)([C@@](C=C[C@@]2(OC)[H])(OC)[H])[H])[H])(C=1C(=C(C2=C(C(=O)C=3C(C2=O)=CC=CC3)C1)O)CC(=C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.848425 |
