Chem
J-GLOBAL ID：200907031266332559   Nikkaji number：J40.395D

Petasin

ペタシン
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： C20H28O3
Molecular formula furigana： C20-H28-O3
Molecular weight： 316.441
InChI： InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1
InChI key： ISTBXSFGFOYLTM-NZEDGPFZSA-N
SMILES： C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(=C)C
Systematic name  (5)：
  • (Z)-2-メチル-2-ブテン酸[(3S)-3α-イソプロペニル-4aβ,5β-ジメチル-2,3,4,4a,5,6,7,8-オクタヒドロ-2-オキソナフタレン]-6α-イル
  • (Z)-2-メチル-2-ブテン酸(1R)-1,2,3,4,6,7,8,8a-オクタヒドロ-1β,8aβ-ジメチル-7α-(1-メチルエテニル)-6-オキソナフタレン-2α-イル
  • (Z)-2-メチル-2-ブテン酸1,2,3,4,6,7,8,8a-オクタヒドロ-1β,8aβ-ジメチル-6-オキソ-7α-イソプロペニルナフタレン-2α-イル
  • (1R,2R,7S,8aR)-1,8a-ジメチル-6-オキソ-7-(プロパ-1-エン-2-イル)-1,2,3,4,6,7,8,8a-オクタヒドロナフタレン-2-イル (2Z)-2-メチルブタ-2-エノアート
  • (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate
Other name (5)：
  • ペタシン
  • Petasin
  • (Z)-2-Methyl-2-butenoic acid (1R)-1,2,3,4,6,7,8,8a-octahydro-1β,8aβ-dimethyl-7α-(1-methylethenyl)-6-oxonaphthalen-2α-yl ester
  • (Z)-2-Methyl-2-butenoic acid [(3S)-3α-isopropenyl-4aβ,5β-dimethyl-2,3,4,4a,5,6,7,8-octahydro-2-oxonaphthalene]-6α-yl ester
  • (Z)-2-Methyl-2-butenoic acid 1,2,3,4,6,7,8,8a-octahydro-1β,8aβ-dimethyl-6-oxo-7α-isopropenylnaphthalene-2α-yl ester
CAS registry number： 26577-85-5
KEGG COMPOUND： C09706
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