比沙可啶结构式

中文名称:比沙可啶
英文名称:Bisacodyl
CAS No.:603-50-9
分子式:C22H19NO4 分子量:361.3906
比沙可啶 数据
Mol:
 0  0  0  0  0
    8.1580   12.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   14.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   11.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176    5.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
                                
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比沙可啶 Smile 编码:
CC(=O)OC1=CC=C(C=C1)C(C2=NC=CC=C2)C3=CC=C(OC(C)=O)C=C3
比沙可啶 InChi 编码:
1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
比沙可啶 InChiKey 编码:
KHOITXIGCFIULA-UHFFFAOYSA-N