517-43-1 (番泻叶苷,Sennosides)

CAS号:
517-43-1
中文名称:
番泻叶苷
英文名称:
Sennosides
分子式:
C42H38O20
分子量:
862.739134311676

番泻叶苷(517-43-1)名称与标识符

名称

中文别名:
番泻叶苷;番泻甙;番泻苷;番泻叶甙;番泻叶甙 8UV;番泻叶提取物;
英文别名:
Sennosides;5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo[9,9'-bianthracene]-2,2'-dicarboxylic acid;sennoside A;(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-;5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy(9,9'-bianthrachinon)-2,2'-dicarbonsaeure;5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid;5,5'-bis(hexopyranosyloxy)-4,4'-dihydroxy-10;Sennaglucosides;Sennoside;Sennoside A&B;Mixture of sennoside A and sennoside B;[9,2'-dicarboxylic acid, 5,5'-bis(.beta.-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)- (VA;5,5'-Bis(hexopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro[9,9'-bianthracene]-2,2'-dicarboxylic acid;MFCD32068370;9VK7V8762D;NSC112930;CS-0008914;HY-N0365;DB11365;BCP14626;SENNOSIDES (250 MG);EINECS 208-238-9;Senna, Cassia obovata, ext.;(9S)-9-[(9R)-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;Sennoside A1 , HPLC Grade;CHEMBL54481;AKOS015895190;NSC-112929;SCHEMBL19235654;HMS3373D11;[9,9'-Bianthracene]-2,2'-dicarboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-;Senna-lax;SennosideA;BCP14631;9-[2-carboxy-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid;UNII-9VK7V8762D;Senna glycosides;NSC112929;DTXSID20859118;NSC-112930;Sennoside [JAN];517-43-1;85085-71-8;SENNA;Sennoside A1;5,5'-bis(hexopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;DB-056508;DB-041901;62211-03-4;STL453210;RCA57530;66575-30-2;

标识符

InChIKey:
IPQVTOJGNYVQEO-UHFFFAOYSA-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)
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)OC1C(C(C(C(CO)O1)O)O)O)=O)O)O)=O)C1C(C(C(C(CO)O1)O)O)O

番泻叶苷(517-43-1)物化性质

实验特性

  • LogP : -1.09560
  • PSA : 347.96000
  • 折射率 : 1.762
  • 沸点 : 1144.8°C at 760 mmHg
  • 闪点 : 348.6°C
  • 密度 : 1.743

计算特性

  • 精确分子量 : 862.195644
  • 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 : 862.195644
  • 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 : 0
  • 不确定原子立构中心数量 : 12
  • 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 : 348

番泻叶苷(517-43-1)安全信息

番泻叶苷(517-43-1)国际标准相关数据

EINECS:
208-238-9