Justicioside D

ジュスチシオシドD

Decided structure
Molecular formula： C₄₉H₈₂O₁₉
Molecular formula furigana： C49-H82-O19
Molecular weight： 975.176

InChI： InChI=1S/C49H82O19/c1-44(2)11-13-49(14-12-46(5)22(23(49)17-44)15-24(62-8)40-47(46,6)10-9-28-45(3,4)29(53)16-30(54)48(28,40)7)21-63-42-38(35(59)32(56)26(19-51)65-42)68-43-39(36(60)33(57)27(20-52)66-43)67-41-37(61)34(58)31(55)25(18-50)64-41/h15,23-43,50-61H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,46+,47+,48+,49+/m0/s1

InChI key： PCILUPHMAXJENU-PASCNPLGSA-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[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-(2-O-β-D-グルコピラノシル-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-{[(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}-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-{[(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}-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-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-β-D-glucopyranoside
ジュスチシオシドD
Justicioside D

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