55804-74-5 (碟豆素,clitorin)

结构式:
CAS号:
55804-74-5
中文名称:
碟豆素
英文名称:
clitorin
分子式:
C33H40O19
分子量:
740.6593
简介:
Clitorin 是一种从 Acalypha indica 的花和叶中分离出的山奈酚糖苷,具有抗氧化活性。

碟豆素(55804-74-5)名称与标识符

名称

中文别名:
蝶豆素;碟豆素;clitorin碟豆素;碟豆宁;山奈酚-3-O-[鼠李糖(1-6)]鼠李糖(1-2)葡萄糖苷;山奈酚-3-O-[鼠李糖(1-6)]鼠李糖(1-2)葡萄糖苷、碟豆素;山柰酚 3-O-(2,6-alpha-L-二吡喃鼠李糖基-beta-D-吡喃葡萄糖苷);碟豆素;碟豆宁;山奈酚-3-O-[鼠李糖(1-6)]鼠李糖(1-2)葡萄糖苷;
英文别名:
clitorin;Kaempferol 3-(2G-rhamnosylrutinoside);Kaempferol 3-O-(2'',6''-di-O-rhamnopyranosyl)glucopyranoside;4H-1-Benzopyran-4-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;3-[(3S,4R,5R,6S)-4,5-Dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R;3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;SCHEMBL18167030;HY-N7005;AKOS040760340;MS-31285;55804-74-5;CS-0027865;3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-6)]-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;DA-62394;

标识符

InChIKey:
WRXVPTMENPZUIZ-NUKPRWIMSA-N
Inchi:
1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17-,19-,20-,21-,23?,24+,25+,26-,27-,30-,31-,32?,33?/m0/s1
SMILES:
O(C1([H])[C@]([H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])O[H])O[H])[C@]1([H])C([H])(OC2C(C3=C(C([H])=C(C([H])=C3OC=2C2C([H])=C([H])C(=C([H])C=2[H])O[H])O[H])O[H])=O)O[C@@]([H])(C([H])([H])O[C@]2([H])[C@]([H])(C([H])([C@]([H])([C@]([H])(C([H])([H])[H])O2)O[H])O[H])O[H])[C@@]([H])([C@@]1([H])O[H])O[H]

碟豆素(55804-74-5)物化性质

实验特性

  • 沸点 : 1054.0±65.0 °C at 760 mmHg
  • 熔点 : No data available
  • 闪点 : 332.4±27.8 °C
  • 溶解度 : 几乎不溶 (0.07 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.74±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 740.21637904 g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 8
  • 同位素质量 : 740.21637904 g/mol
  • 重原子数量 : 52
  • 复杂度 : 1260
  • 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
  • 疏水参数计算参考值(XlogP) : -2
  • 拓扑分子极性表面积 : 304
  • 分子量 : 740.7

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