147666-63-5 (b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22-[(2-O-b-D-吡喃葡萄糖基-a-L-阿拉伯吡喃糖基)氧基]-23-羟基-30-降油酸-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1-reg;2)-O-b-D-吡喃半乳糖基-(1-reg;2)-(9CI),b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22-[(2-O-b-D-glucopyranosyl-a-L-arabinopyranosyl)oxy]-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI))

CAS号:
147666-63-5
中文名称:
b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22-[(2-O-b-D-吡喃葡萄糖基-a-L-阿拉伯吡喃糖基)氧基]-23-羟基-30-降油酸-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1-reg;2)-O-b-D-吡喃半乳糖基-(1-reg;2)-(9CI)
英文名称:
b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22-[(2-O-b-D-glucopyranosyl-a-L-arabinopyranosyl)oxy]-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)
分子式:
C59H94O29
分子量:
1267.36028242111

b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22-[(2-O-b-D-吡喃葡萄糖基-a-L-阿拉伯吡喃糖基)氧基]-23-羟基-30-降油酸-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1-reg;2)-O-b-D-吡喃半乳糖基-(1-reg;2)-(9CI)(147666-63-5)名称与标识符

名称

英文别名:
6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-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;b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22-[(2-O-b-D-glucopyranosyl-a-L-arabinopyranosyl)oxy]-23-hydroxy-30;2)- (9CI);2)-O-b-D-galactopyranosyl-(1®6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)o xan-3-yl]oxy-oxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamet hyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]- 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-oxan-2 -yl)oxy-oxan-2-yl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid;b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22-[(2-O-b-D-glucopyranosyl-a-L-arabinopyranosyl)oxy]-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®sophoraflavoside IV;147666-63-5;beta-D-Glucopyranosiduronic acid, (3beta,4beta,20alpha,22beta)-20-carboxy-22-((2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-;6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-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)-3-(3,4,5-tr;3-O-alpha-L-Rhamnopyranosyl- (1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranosyl oxytrogenin 22-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranoside;6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-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)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;

标识符

InChIKey:
LPBDFSJDRZMMQJ-UHFFFAOYSA-N
Inchi:
1S/C59H94O29/c1-22-32(64)36(68)41(73)49(80-22)87-45-38(70)35(67)27(19-61)82-51(45)88-46-40(72)39(71)42(47(74)75)86-52(46)83-30-11-12-56(4)28(57(30,5)21-62)10-13-59(7)29(56)9-8-23-24-16-54(2,53(77)78)17-31(55(24,3)14-15-58(23,59)6)84-50-44(33(65)25(63)20-79-50)85-43-37(69)34(66)26(18-60)81-48(43)76/h8,22,24-46,48-52,60-73,76H,9-21H2,1-7H3,(H,74,75)(H,77,78)
SMILES:
O(C1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(C(C(CO)O1)O)O)OC1C(C(C(C(C)O1)O)O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C)C(CC(C(=O)O)(C)CC5C4=CCC32)OC2C(C(C(CO2)O)O)OC2C(O)OC(CO)C(C2O)O)C1(C)CO

b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22-[(2-O-b-D-吡喃葡萄糖基-a-L-阿拉伯吡喃糖基)氧基]-23-羟基-30-降油酸-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1-reg;2)-O-b-D-吡喃半乳糖基-(1-reg;2)-(9CI)(147666-63-5)物化性质

实验特性

  • 折射率 : 1.654
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.56

计算特性

  • 精确分子量 : 1266.588077
  • 氢键供体数量 : 17
  • 氢键受体数量 : 29
  • 可旋转化学键数量 : 15
  • 同位素质量 : 1266.588077
  • 重原子数量 : 88
  • 复杂度 : 2520
  • 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 : 35
  • 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) : -2.2
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 470