Chem
J-GLOBAL ID：200907043089278083   Nikkaji number：J1.973.620B

Celephthalide C

セレフタリドC
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： C18H28O8
Molecular formula furigana： C18-H28-O8
Molecular weight： 372.414
InChI： InChI=1S/C18H28O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h5,9-10,12-16,18-22H,2-4,6-8H2,1H3/t9-,10-,12+,13+,14+,15-,16+,18+/m0/s1
InChI key： ZMZOLLLUCBNZTC-BVWOKLKOSA-N
SMILES： C[C@@H](CC[C@H]1OC(=O)C2=CCCC[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • (3R)-3α-[(S)-3-(β-D-グルコピラノシルオキシ)ブチル]-3aα,4,5,6-テトラヒドロイソベンゾフラン-1(3H)-オン
  • (3R,3aS)-3-[(3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}ブチル]-1,3,3a,4,5,6-ヘキサヒドロ-2-ベンゾフラン-1-オン
  • (3R,3aS)-3-[(3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
Other name (3)：
  • (3R)-3α-[(S)-3-(β-D-Glucopyranosyloxy)butyl]-3aα,4,5,6-tetrahydroisobenzofuran-1(3H)-one
  • セレフタリドC
  • Celephthalide C
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