| SpectraBase Compound ID | Ef5bQyE7uFS |
|---|---|
| InChI | InChI=1S/C22H32O6/c1-14-9-18(24)22(13-27-15(2)23)17(5-4-7-21(22)12-28-21)20(14,3)8-6-16-10-19(25)26-11-16/h10,14,17-18,24H,4-9,11-13H2,1-3H3/t14-,17-,18+,20+,21+,22+/m1/s1 |
| InChIKey | QDGFAVMJPYRERF-FYHNCAPNSA-N |
| Mol Weight | 392.5 g/mol |
| Molecular Formula | C22H32O6 |
| Exact Mass | 392.219889 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | F9JmYl5Qrrg |
|---|---|
| Name | Ajugarin II [1R-(1.alpha.,4a.beta.,6.alpha.,8.alpha.,8a.alpha.)-4-[2-[8-(hydroxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H)-2'-oxiran]-5-yl]ethyl]-2(5H)-furanone |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H32O6 |
| InChI | InChI=1S/C22H32O6/c1-14-9-18(24)22(13-27-15(2)23)17(5-4-7-21(22)12-28-21)20(14,3)8-6-16-10-19(25)26-11-16/h10,14,17-18,24H,4-9,11-13H2,1-3H3/t14-,17-,18+,20+,21+,22+/m1/s1 |
| InChIKey | QDGFAVMJPYRERF-FYHNCAPNSA-N |
| Molecular Weight | 392.492 g/mol |
| SMILES | O[C@@]1([C@]2([C@]3(OC3)CCC[C@@]2([C@](CCC2=CC(=O)OC2)(C)[C@@](C1)(C)[H])[H])COC(=O)C)[H] |
| SPLASH | splash10-01b9-1809000000-6256325501687c9f5810 |
| Source of Spectrum | H1-53-605-22 |
| Synonyms | Acetic acid [(4R,4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a-spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]yl]methyl ester [(4R,4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate [(1S,2R,4S,4aR,5R,8aR)-4-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate [(4R,4aR,5S,7R,8S,8aR)-7,8-dimethyl-5-oxidanyl-8-[2-(5-oxidanylidene-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl ethanoate |
| Wiley ID | 817828 |