| SpectraBase Compound ID | 7TS41viIuQN |
|---|---|
| InChI | InChI=1S/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19-,20-,21?,24-,25-/m1/s1 |
| InChIKey | AHUXFULECQULHT-JLCHKCATSA-N |
| Mol Weight | 412.5 g/mol |
| Molecular Formula | C25H32O5 |
| Exact Mass | 412.224974 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HG6tDSYRnmi |
|---|---|
| Name | Scoparic acid B |
| Alternate Name(s) | (1R,4aR,5R,8R)-8-benzoyloxy-1,4a-dimethyl-6-methylene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1R,4aR,5R,8R)-8-benzoyloxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1R,4aR,5R,8R)-8-benzoyloxy-1,4a-dimethyl-6-methylene-5-(3-oxobutyl)decalin-1-carboxylic acid (1R,4aR,5R,8R)-1,4a-dimethyl-6-methylidene-5-(3-oxidanylidenebutyl)-8-(phenylcarbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H32O5 |
| InChI | InChI=1S/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19-,20-,21?,24-,25-/m1/s1 |
| InChIKey | AHUXFULECQULHT-JLCHKCATSA-N |
| Molecular Weight | 412.526 g/mol |
| SMILES | OC([C@]1(C2[C@@]([C@@](C(C[C@]2(OC(=O)c2ccccc2)[H])=C)(CCC(=O)C)[H])(CCC1)C)C)=O |
| SPLASH | splash10-0adi-4905000000-aa85d246f595c2083e35 |
| Source of Spectrum | X2-55-1754-2 |
| Wiley ID | 1604663 |