Chem
J-GLOBAL ID：200907083698849935   Nikkaji number：J17.737G

Picroside II

ピクロシドII
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： C23H28O13
Molecular formula furigana： C23-H28-O13
Molecular weight： 512.464
InChI： InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
InChI key： AKNILCMFRRDTEY-NUGKWEEESA-N
SMILES： COc1cc(ccc1O)C(=O)O[C@@H]1[C@@H]2O[C@]2(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • [(1aS)-1a,1bα,2,5aα,6,6aβ-ヘキサヒドロ-6α-[(4-ヒドロキシ-3-メトキシベンゾイル)オキシ]-1aβ-(ヒドロキシメチル)オキシレノ[4,5]シクロペンタ[1,2-c]ピラン-2α-イル]β-D-グルコピラノシド
  • (1S,2S,4S,5S,6R,10S)-2-(ヒドロキシメチル)-10-{[(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}-3,9-ジオキサトリシクロ[4.4.0.02,4]デカ-7-エン-5-イル 4-ヒドロキシ-3-メトキシベンゾアート
  • (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl 4-hydroxy-3-methoxybenzoate
Other name (3)：
  • ピクロシドII
  • Picroside II
  • [(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(4-hydroxy-3-methoxybenzoyl)oxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside
CAS registry number： 39012-20-9
Regulation number (1)：
  • EINECS2542476
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