Chem
J-GLOBAL ID：200907021056903019   Nikkaji number：J485.126I

2-[4-[[3-O-[(2Z,4E)-3-Methyl-5-[(1R,5R)-3α,8β-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-1-oxo-2,4-pentadienyl]-β-D-glucopyranosyl]oxy]phenyl]-3-(β-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one

2-[4-[[3-O-[(2Z,4E)-3-メチル-5-[(1R,5R)-3α,8β-ジヒドロキシ-1,5-ジメチル-6-オキサビシクロ[3.2.1]オクタン-8-イル]-1-オキソ-2,4-ペンタジエニル]-β-D-グルコピラノシル]オキシ]フェニル]-3-(β-D-グルコピラノシルオキシ)-5-ヒドロキシ-7-メトキシ-4H-1-ベンゾピラン-4-オン
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： C43H52O20
Molecular formula furigana： C43-H52-O20
Molecular weight： 888.869
InChI： InChI=1S/C43H52O20/c1-19(9-10-43(55)41(2)14-21(46)15-42(43,3)57-18-41)11-28(48)62-37-31(50)27(17-45)61-40(35(37)54)58-22-7-5-20(6-8-22)36-38(63-39-34(53)33(52)30(49)26(16-44)60-39)32(51)29-24(47)12-23(56-4)13-25(29)59-36/h5-13,21,26-27,30-31,33-35,37,39-40,44-47,49-50,52-55H,14-18H2,1-4H3/b10-9+,19-11-/t21-,26+,27+,30+,31+,33-,34+,35+,37-,39-,40+,41+,42+,43+/m0/s1
InChI key： LOZSDYKADWUMPL-XODSIHFNSA-N
SMILES： COc1cc(O)c2c(c1)oc(c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C(/C)\C=C\[C@@]4(O)[C@@]5(C)CO[C@]4(C)C[C@@H](O)C5)[C@H]3O)cc1)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2=O
Systematic name  (3)：
  • 2-[4-[[3-O-[(2Z,4E)-3-メチル-5-[(1R,5R)-3α,8β-ジヒドロキシ-1,5-ジメチル-6-オキサビシクロ[3.2.1]オクタン-8-イル]-1-オキソ-2,4-ペンタジエニル]-β-D-グルコピラノシル]オキシ]フェニル]-3-(β-D-グルコピラノシルオキシ)-5-ヒドロキシ-7-メトキシ-4H-1-ベンゾピラン-4-オン
  • (2S,3R,4S,5R,6R)-3,5-ジヒドロキシ-2-[4-(5-ヒドロキシ-7-メトキシ-4-オキソ-3-{[(2S,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}-4H-クロメン-2-イル)フェノキシ]-6-(ヒドロキシメチル)オキサン-4-イル (2Z,4E)-5-[(1R,3S,5R,8R)-3,8-ジヒドロキシ-1,5-ジメチル-6-オキサビシクロ[3.2.1]オクタン-8-イル]-3-メチルペンタ-2,4-ジエノアート
  • (2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[4-(5-hydroxy-7-methoxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl (2Z,4E)-5-[(1R,3S,5R,8R)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
Other name (1)：
  • 2-[4-[[3-O-[(2Z,4E)-3-Methyl-5-[(1R,5R)-3α,8β-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-1-oxo-2,4-pentadienyl]-β-D-glucopyranosyl]oxy]phenyl]-3-(β-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
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