135558-26-8 ((1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-(b-D-glucopyranosyloxy)-7-hydroxy-(9CI))

CAS号:
135558-26-8
英文名称:
1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-(b-D-glucopyranosyloxy)-7-hydroxy-(9CI)
分子式:
C33H41O20
分子量:
757.666652441025

1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-(b-D-glucopyranosyloxy)-7-hydroxy-(9CI)(135558-26-8)名称与标识符

名称

英文别名:
1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-(b-D-glucopyranosyloxy)-7-hydroxy-(9CI);(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6;1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyp...;1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-(b-D-glucopyranosyloxy;Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside;2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside;3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside;3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl 2,4-dideoxy-2,4-dimethyl-beta-D-glucopyranosi;CHEBI:16596;DTXSID50332141;135558-26-8;(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;Cyanidin 3-rutinoside 5-glucoside;AC1L9FF6;Q27101990;C12646;3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside;(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol;

标识符

InChIKey:
DFJZNAHUOVEDQB-HWKLKBEVSA-O
Inchi:
1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)OC1C(C2C=CC(=C(C=2)O)O)=[O+]C2C=C(C=C(C=2C=1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-(b-D-glucopyranosyloxy)-7-hydroxy-(9CI)(135558-26-8)物化性质

实验特性

  • PSA : 290.71
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : g/cm3

计算特性

  • 精确分子量 : 754.26838
  • 氢键供体数量 : 13
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 9
  • 同位素质量 : 757.219
  • 重原子数量 : 53
  • 复杂度 : 1170
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 拓扑分子极性表面积 : 319Ų