Chem
J-GLOBAL ID：200907006718187778   Nikkaji number：J2.105.588C

Justicioside C

ジュスチシオシド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： C43H72O14
Molecular formula furigana： C43-H72-O14
Molecular weight： 813.035
InChI： InChI=1S/C43H72O14/c1-38(2)11-13-43(20-54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36)14-12-40(5)21(22(43)17-38)15-23(53-8)35-41(40,6)10-9-26-39(3,4)27(46)16-28(47)42(26,35)7/h15,22-37,44-52H,9-14,16-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,40+,41+,42+,43+/m0/s1
InChI key： FDHFCNJSNVRBDA-ZRTIRIHISA-N
SMILES： CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)[C@@H]12
Systematic name  (3)：
  • 1β,3β-ジヒドロキシ-11α-メトキシオレアナ-12-エン-28-イル2-O-β-D-グルコピラノシル-β-D-グルコピラノシド
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,13R,14bS)-10,12-ジヒドロキシ-13-メトキシ-2,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-イル]メトキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-3-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3)：
  • 1β,3β-Dihydroxy-11α-methoxyoleana-12-ene-28-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
  • ジュスチシオシドC
  • Justicioside C
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