[2H9]-普伐他汀铵盐结构式

[2H9]-普伐他汀铵盐
中文名称:[2H9]-普伐他汀铵盐
英文名称:[2H9]-Pravastatin ammonium salt
CAS No.:151006-11-0
分子式:C23H39NO7 分子量:441.56
[2H9]-普伐他汀铵盐 数据
Mol:
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0      
  3  4  1  0      
  4  5  1  0      
  5  6  1  0      
  6  7  1  0      
  7  8  1  0      
  2  9  2  0      
  2 10  1  0      
 11 12  1  0      
 12 13  1  0      
 13 14  2  0      
 14 15  1  0      
 15 16  2  0      
 16 17  1  0      
 17 18  1  0      
 18 19  1  0      
 19 20  1  0      
 11 20  1  0      
 15 20  1  0      
 22 23  1  0      
 23 24  1  0      
 24 25  1  0      
 22 26  2  0      
 23 27  1  1      
 21 22  1  0      
 19 21  1  6      
 12 28  1  1      
 17 29  1  1      
 11  8  1  1      
  6 30  1  6      
  4 31  1  6      
 20 32  1  1      
M  CHG  2   1   1  10  -1
M  END                                
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[2H9]-普伐他汀铵盐 Smile 编码:
[NH4+].C([O-])(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@]2([H])C(=C[C@@H](O)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
[2H9]-普伐他汀铵盐 InChi 编码:
1S/C23H36O7.H3N/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);1H3/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
[2H9]-普伐他汀铵盐 InChiKey 编码:
ULYXRWWCKJQKDU-IYNICTALSA-N