128553-98-0 (30-Noroleana-12,20(29)-dien-28-oicacid,3-[(O-b-D-吡喃葡萄糖基-(1®3)-O-6-脱氧-a-L-吡喃甘露糖基-(1®2)-a-L-吡喃阿拉伯糖基)氧基],O-6-脱氧-a-L-吡喃甘露糖基-(1®4)-O-b-D-吡喃葡萄糖基-(1®6)-b-D-吡喃葡萄糖基酯,(3b)-(9CI),30-Noroleana-12,20(29)-dien-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®3)-O-6-deoxy-a-L-mannopyranosyl-(1®2)-a-L-arabinopyranosyl)oxy]-, O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl ester, (3b)- (9CI))

CAS号:
128553-98-0
中文名称:
30-Noroleana-12,20(29)-dien-28-oicacid,3-[(O-b-D-吡喃葡萄糖基-(1®3)-O-6-脱氧-a-L-吡喃甘露糖基-(1®2)-a-L-吡喃阿拉伯糖基)氧基],O-6-脱氧-a-L-吡喃甘露糖基-(1®4)-O-b-D-吡喃葡萄糖基-(1®6)-b-D-吡喃葡萄糖基酯,(3b)-(9CI)
英文名称:
30-Noroleana-12,20(29)-dien-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®3)-O-6-deoxy-a-L-mannopyranosyl-(1®2)-a-L-arabinopyranosyl)oxy]-, O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl ester, (3b)- (9CI)
分子式:
C64H102O30
分子量:
1351.47670412064

30-Noroleana-12,20(29)-dien-28-oicacid,3-[(O-b-D-吡喃葡萄糖基-(1®3)-O-6-脱氧-a-L-吡喃甘露糖基-(1®2)-a-L-吡喃阿拉伯糖基)氧基],O-6-脱氧-a-L-吡喃甘露糖基-(1®4)-O-b-D-吡喃葡萄糖基-(1®6)-b-D-吡喃葡萄糖基酯,(3b)-(9CI)(128553-98-0)名称与标识符

名称

英文别名:
yemuoside YM(9);2)-a-L-arabinopyranosyl)oxy]-, O-6-deoxy-a-L-mannopyranosyl-(1®3)-O-6-deoxy-a-L-mannopyranosyl-(1®30-Noroleana-12;30-Noroleana-12,20(29)-dien-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl(1-6)-.be;3-O-beta-Glucopyranosyl-(1-3)-alpha-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-30-noroleana-12,20(29)-dien-28-oic acid 28-O-beta-glucopyranosyl-(1-6)-beta-glucopyranoside;4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl ester, (3b)- (9CI);Yemuoside YM9;30-Noroleana-12,20(29)-dien-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-;128553-98-0;

标识符

InChIKey:
VQNYXFCBCCJLPK-UHFFFAOYSA-N
Inchi:
1S/C64H102O30/c1-24-11-16-64(59(82)94-56-47(79)43(75)40(72)32(89-56)23-84-53-48(80)44(76)50(31(21-66)88-53)91-54-45(77)41(73)36(68)25(2)85-54)18-17-62(7)27(28(64)19-24)9-10-34-61(6)14-13-35(60(4,5)33(61)12-15-63(34,62)8)90-58-52(38(70)29(67)22-83-58)93-57-49(81)51(37(69)26(3)86-57)92-55-46(78)42(74)39(71)30(20-65)87-55/h9,25-26,28-58,65-81H,1,10-23H2,2-8H3
SMILES:
O(C1C(C(C(CO1)O)O)OC1C(C(C(C(C)O1)O)OC1C(C(C(C(CO)O1)O)O)O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C(=O)OC6C(C(C(C(COC7C(C(C(C(CO)O7)OC7C(C(C(C(C)O7)O)O)O)O)O)O6)O)O)O)CCC(=C)CC5C4=CCC32)C1(C)C

30-Noroleana-12,20(29)-dien-28-oicacid,3-[(O-b-D-吡喃葡萄糖基-(1®3)-O-6-脱氧-a-L-吡喃甘露糖基-(1®2)-a-L-吡喃阿拉伯糖基)氧基],O-6-脱氧-a-L-吡喃甘露糖基-(1®4)-O-b-D-吡喃葡萄糖基-(1®6)-b-D-吡喃葡萄糖基酯,(3b)-(9CI)(128553-98-0)物化性质

实验特性

  • PSA : 471.74

计算特性

  • 精确分子量 : 1350.64566
  • 氢键供体数量 : 17
  • 氢键受体数量 : 30
  • 可旋转化学键数量 : 16
  • 同位素质量 : 1350.64559183g/mol
  • 重原子数量 : 94
  • 复杂度 : 2670
  • 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 : 37
  • 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) : -3.6
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 472Ų