58558-09-1 (柴胡皂苷B4,Saikosaponin B4)

CAS号:
58558-09-1
中文名称:
柴胡皂苷B4
英文名称:
Saikosaponin B4
分子式:
C43H72O14
分子量:
813.0234
简介:
Saikosaponin B4 是柴胡 ( Bupleurum chinensis) 皂苷的一种,从柴胡的根中分离得到,选择性地抑制 ACTH 诱导的脂解作用。
植物源:

柴胡皂苷B4(58558-09-1)名称与标识符

名称

中文别名:
柴胡皂苷B4;{ "\"0\"": "柴胡皂苷 B4" };
英文别名:
Saikosaponin-b(4);Saikosaponin B4;(3beta,4alpha,11alpha,16alpha)-16,23,28-Trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside;{ "\"0\"": "(3beta,4alpha,11alpha,16alpha)-16,23,28-Trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside" };(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(6Ar,6bS,8S,8aS,12aR,14S,14bS)-8-hydroxy-4,8a-bis(hydroxyme;

标识符

InChIKey:
UEBSUYXDXSNJSV-PQYMCJADSA-N
Inchi:
1S/C43H72O14/c1-21-29(48)31(50)32(51)36(54-21)57-34-30(49)25(18-44)55-37(33(34)52)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23-,24?,25-,26?,27+,28?,29-,30-,31+,32-,33-,34+,35?,36+,37+,39+,40?,41-,42-,43-/m1/s1
SMILES:
O(C([H])([H])[H])C1([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])O[H])[C@]([H])(C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])C(C([H])([H])[H])(C([H])([H])O[H])C([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C21[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])[H])O1)O[H])O[H])O[H])O[H])O[H]

柴胡皂苷B4(58558-09-1)物化性质

实验特性

  • 熔点 : 245-250 ºC (methanol )
  • 溶解度 : Insuluble (2.4E-3 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.34±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 氢键供体数量 : 9
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 8
  • 重原子数量 : 57
  • 复杂度 : 1490
  • 拓扑分子极性表面积 : 228

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