Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(4R,5α,8α,9S,10β,12S)-6α,18-Diacetoxy-4,19-epoxy-12,16-dihydroxy-1β-(tigloyloxy)cleroda-13-ene-15-oic acid 15,16-lactone
Ajugamarin · Ajugamarin A-1 · (4R,5α,8α,9S,10β,12S)-6α,18-Diacetoxy-4,19-epoxy-12,16-dihydroxy-1β-(tigloyloxy)cleroda-13-ene-15-oic acid 15,16-lactone · (E)-2-Methyl-2-butenoic acid [(1R,4aβ)-8α-acetoxy-8aα-acetoxymethyl-5β-[(2S)-2-(2,5-dihydro-5-oxofuran-3-yl)-2-hydroxyethyl]-5,6α-dimethylspiro[decalin-1,2'-oxiran]-4β-yl] ester · 2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-yl ester, (2E)-
식별자 및 물리적 특성
| CAS No. | 78798-40-0 |
|---|---|
| 분자식 | C29H40O10 |
| 평균 분자량 | 548.62 g/mol |
| SMILES | C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 |
| InChIKey | HZPBAEMQRBYDPW-CJARLIFWSA-N |
| PubChem CID | 6440613 |
| ChEMBL | CHEMBL1813866 |
| ChEBI | CHEBI:69878 |
화학 및 물리적 성질
| 녹는점 | 90-92 °C(Solv: methanol (67-56-1)) |
|---|---|
| 끓는 점 | 663.3±55.0 °C(Predicted) |
| 밀도 | 1.26±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 14.24±0.20(Predicted) |