Chem
J-GLOBAL ID：200907000039686910   Nikkaji number：J490.102I

Nobotanin G

ノボタニンG
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： C68H50O44
Molecular formula furigana： C68-H50-O44
Molecular weight： 1571.104
InChI： InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)102-12-33-55(52(92)53(93)67(105-33)111-60(95)15-3-24(71)40(80)25(72)4-15)107-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-19(9-30(77)44(84)49(37)89)64(99)109-57-56-34(106-68(58(57)110-65(20)100)112-61(96)16-5-26(73)41(81)27(74)6-16)13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-18(63(98)108-56)8-29(76)43(83)48(36)88/h1-11,33-34,52-53,55-58,67-93H,12-13H2/t33-,34-,52-,53-,55-,56-,57+,58-,67+,68+/m1/s1
InChI key： QIMAIZDPMVRNRN-OAYCMOTGSA-N
SMILES： O[C@@H]1[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)c2c(O)c(O)c(O)cc2C(=O)O[C@H]2[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5c5c(O)c(O)c(O)cc5C(=O)OC[C@H]4O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]2OC3=O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Systematic name  (3)：
  • 1-O-(3,4,5-トリヒドロキシベンゾイル)-2-O,3-O-[[4′,5,5′,6,6′-ペンタヒドロキシ-4-[2,3,4-トリヒドロキシ-6-[[[4-デオキシ-1-O,6-O-ビス(3,4,5-トリヒドロキシベンゾイル)-β-D-グルコピラノース]-4-イル]オキシカルボニル]フェノキシ][1,1′-ビフェニル]-2,2′-ジイル]ジカルボニル]-4-O,6-O-[(4,4′,5,5′,6,6′-ヘキサヒドロキシ[1,1′-ビフェニル]-2,2′-ジイル)ジカルボニル]-β-D-グルコピラノース
  • (2R,3S,4R,5R,6S)-4,5-ジヒドロキシ-6-(3,4,5-トリヒドロキシベンゾイルオキシ)-2-[(3,4,5-トリヒドロキシベンゾイルオキシ)メチル]オキサン-3-イル 3,4,5-トリヒドロキシ-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-ウンデカヒドロキシ-4,17,25,38-テトラオキソ-20-(3,4,5-トリヒドロキシベンゾイルオキシ)-3,18,21,24,39-ペンタオキサヘプタシクロ[20.17.0.02,19.05,10.011,16.026,31.032,37]ノナトリアコンタ-5,7,9,11(16),12,14,26,28,30,32,34,36-ドデカエン-14-イル]オキシ}ベンゾアート
  • (2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-14-yl]oxy}benzoate
Other name (3)：
  • ノボタニンG
  • Nobotanin G
  • 1-O-(3,4,5-Trihydroxybenzoyl)-2-O,3-O-[[4′,5,5′,6,6′-pentahydroxy-4-[2,3,4-trihydroxy-6-[[[4-deoxy-1-O,6-O-bis(3,4,5-trihydroxybenzoyl)-β-D-glucopyranos]-4-yl]oxycarbonyl]phenoxy][1,1′-biphenyl]-2,2′-diyl]dicarbonyl]-4-O,6-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-β-D-glucopyranose
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