Chem
J-GLOBAL ID：200907045440134681   Nikkaji number：J2.265.244C

Shimalactone A

シマラクトンA
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： C29H40O4
Molecular formula furigana： C29-H40-O4
Molecular weight： 452.635
InChI： InChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20-,21+,22+,24-,26+,27+,28+,29-/m0/s1
InChI key： BNFUGVFXZSYVMT-HEGJJMKQSA-N
SMILES： C/C=C(\C)/[C@@H](O)[C@@]1(C)[C@H](/C(=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)/C)[C@]2(C)C=C(C)C=C(C)[C@H]12
Systematic name  (3)：
  • 1,2β,4β-トリメチル-2-[(E)-2-[(1α)-8α-[(1R,2E)-1-ヒドロキシ-2-メチル-2-ブテニル]-2,4,6α,8-テトラメチルビシクロ[4.2.0]オクタ-2,4-ジエン-7β-イル]-1-プロペニル]-3β-ヒドロキシ-5-オキソシクロペンタン-1β-カルボン酸γ-ラクトン
  • (1S,4S,6R,7S)-7-[(1E)-2-[(1S,6R,7R,8R)-8-[(1R,2E)-1-ヒドロキシ-2-メチルブタ-2-エン-1-イル]-2,4,6,8-テトラメチルビシクロ[4.2.0]オクタ-2,4-ジエン-7-イル]プロパ-1-エン-1-イル]-4,6,7-トリメチル-2-オキサビシクロ[2.2.1]ヘプタン-3,5-ジオン
  • (1S,4S,6R,7S)-7-[(1E)-2-[(1S,6R,7R,8R)-8-[(1R,2E)-1-hydroxy-2-methylbut-2-en-1-yl]-2,4,6,8-tetramethylbicyclo[4.2.0]octa-2,4-dien-7-yl]prop-1-en-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
Other name (3)：
  • 1,2β,4β-Trimethyl-2-[(E)-2-[(1α)-8α-[(1R,2E)-1-hydroxy-2-methyl-2-butenyl]-2,4,6α,8-tetramethylbicyclo[4.2.0]octa-2,4-diene-7β-yl]-1-propenyl]-3β-hydroxy-5-oxocyclopentane-1β-carboxylic acid γ-lactone
  • シマラクトンA
  • Shimalactone A
CAS registry number： 864453-99-6
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