Chem
J-GLOBAL ID：200907032902640842   Nikkaji number：J34.276I

Ajugarin I

アジュガリンI
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C24H34O7
Molecular formula furigana： C24-H34-O7
Molecular weight： 434.529
InChI： InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1
InChI key： RNYBNBANBCQZON-PGQNDPHJSA-N
SMILES： C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@@]1(C)CCC1=CC(=O)OC1
Systematic name  (3)：
  • 4-[2-[(1R)-8α-アセトキシ-8aα-アセトキシメチル-3,4,4aβ,5,6,7,8,8a-オクタヒドロ-5α,6α-ジメチルスピロ[ナフタレン-1(2H),2′-オキシラン]-5-イル]エチル]フラン-2(5H)-オン
  • [(1R,4aR,5S,6R,8S,8aR)-8-(アセチルオキシ)-5,6-ジメチル-5-[2-(5-オキソ-2,5-ジヒドロフラン-3-イル)エチル]-オクタヒドロ-2H-スピロ[ナフタレン-1,2'-オキシラン]-8a-イル]メチル アセタート
  • [(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-octahydro-2H-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate
Other name (3)：
  • アジュガリンI
  • Ajugarin I
  • 4-[2-[(1R)-8α-Acetoxy-8aα-acetoxymethyl-3,4,4aβ,5,6,7,8,8a-octahydro-5α,6α-dimethylspiro[naphthalene-1(2H),2′-oxiran]-5-yl]ethyl]furan-2(5H)-one
CAS registry number： 62640-05-5
KEGG COMPOUND： C09058
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