147540-80-5 (b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22,23-二羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃半乳糖基-(1,2)-(9CI),b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI))

CAS号:
147540-80-5
中文名称:
b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22,23-二羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃半乳糖基-(1,2)-(9CI)
英文名称:
b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)
分子式:
C48H76O20
分子量:
973.10505771637

b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22,23-二羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃半乳糖基-(1,2)-(9CI)(147540-80-5)名称与标识符

名称

英文别名:
6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methy;b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-...;b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-;2)- (9CI);2)-O-b-D-galactopyranosyl-(1®6-{[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-3-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carb;b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®Oxytrogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranoside;Sophoraflavoside II;147540-80-5;6-[[11-Carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carbox;6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;

标识符

InChIKey:
SJVKMVMKJONZFJ-UHFFFAOYSA-N
Inchi:
1S/C48H76O20/c1-20-28(52)30(54)35(39(60)63-20)68-40-36(31(55)29(53)23(18-49)64-40)66-37-33(57)32(56)34(38(58)59)67-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-57,60H,9-19H2,1-7H3,(H,58,59)(H,61,62)
SMILES:
O(C1C(C(C(C(C(=O)O)O1)O)O)OC1C(OC2C(O)OC(C)C(C2O)O)OC(CO)C(C1O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C)C(CC(C(=O)O)(C)CC5C4=CCC32)O)C1(C)CO

b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22,23-二羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃半乳糖基-(1,2)-(9CI)(147540-80-5)物化性质

实验特性

  • 折射率 : 1.635
  • 沸点 : 1091.4°Cat760mmHg
  • 闪点 : 311.6°C
  • 密度 : 1.47

计算特性

  • 精确分子量 : 972.492995
  • 氢键供体数量 : 12
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 10
  • 同位素质量 : 972.492995
  • 重原子数量 : 68
  • 复杂度 : 1920
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 26
  • 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) : 0.9
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 332