奎宁苯甲酸盐结构式

奎宁苯甲酸盐
中文名称:奎宁苯甲酸盐
英文名称:Quinine benzoate
CAS No.:750-88-9
分子式:C20H24N2O2.C7H6O2 分子量:446.5381
奎宁苯甲酸盐 数据
Mol:
4.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -3.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5238   -3.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5238   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7077   -4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745   -3.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0     0  0
  1  9  1  0     0  0
  1  2  1  0     0  0
  2  4  2  0     0  0
  2 10  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  2  0     0  0
  5 23  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 11 22  1  1     0  0
 12 13  1  0     0  0
 12 14  1  0     0  0
 12 25  1  1     0  0
 13 15  1  0     0  0
 14 16  1  0     0  0
 14 21  1  6     0  0
 15 17  1  0     0  0
 15 20  1  6     0  0
 16 17  1  0     0  0
 17 18  1  1     0  0
 18 19  2  0     0  0
 20 21  1  0     0  0
 23 24  1  0     0  0
 26 27  2  0     0  0
 26 28  1  0     0  0
 26 29  1  0     0  0
 28 30  2  0     0  0
 28 31  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 34  2  0     0  0
 33 34  1  0     0  0
M  END                                
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奎宁苯甲酸盐 Smile 编码:
C12C(N=CC=C1[C@@H](O)[C@@]1([H])[N@]3CC[C@H]([C@@H](C=C)C3)C1)=CC=C(OC)C=2.C(O)(C1C=CC=CC=1)=O
奎宁苯甲酸盐 InChi 编码:
InChI=1S/C20H24N2O2.C7H6O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;8-7(9)6-4-2-1-3-5-6/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-5H,(H,8,9)
奎宁苯甲酸盐 InChiKey 编码:
AQHKBFWCAHXPDT-UHFFFAOYSA-N