66575-30-2 (番泻苷A1,sennoside A)

CAS号:
66575-30-2
中文名称:
番泻苷A1
英文名称:
sennoside A
分子式:
C42H38O20
分子量:
862.739134311676

番泻苷A1(66575-30-2)名称与标识符

名称

中文别名:
番泻苷A1;
英文别名:
sennoside A;(-)(9R,9'S)-5,5'-Bis-xi-D-glucopyranosyloxy-4,4'-dihydroxy-10,10'-dioxo-9,10,9',10'-tetrahydro-[9,9']bianthryl-2,2'-dicarbons;SENNOSIDE A1;sennoside;Sennoside A&B;5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;SCHEMBL11140501;9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid;Senna-lax;Q27116343;Sennosides (USP);Sennoside (JAN);66575-30-2;(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-;[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(.beta.-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'S)-;AKOS040734552;CHEBI:34974;D02171;NS00122305;Pursennid (TN);Sennoside G;9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid;

标识符

MDL:
MFCD00135582
InChIKey:
IPQVTOJGNYVQEO-JLDSCGAUSA-N
Inchi:
1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
SMILES:
O(C1=CC=CC2=C1C(C1C(=CC(C(=O)O)=CC=1C2C1C2C=C(C(=O)O)C=C(C=2C(C2C(=CC=CC1=2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O)O)O)=O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

番泻苷A1(66575-30-2)物化性质

计算特性

  • 精确分子量 : 862.19564360g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 9
  • 同位素质量 : 862.19564360g/mol
  • 重原子数量 : 62
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 2
  • 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) : 1.2
  • 拓扑分子极性表面积 : 348Ų

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