N6-苯甲酰基-2',3'-乙酰基腺苷结构式

N6-苯甲酰基-2',3'-乙酰基腺苷
中文名称:N6-苯甲酰基-2',3'-乙酰基腺苷
英文名称:Adenosine, N-benzoyl-, 2',3'-diacetate
CAS No.:69293-36-3
分子式:C21H21N5O7 分子量:455.42
N6-苯甲酰基-2',3'-乙酰基腺苷 数据
Mol:
  0  0  0  0  0
   -3.4088    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    3.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -1.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -3.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -2.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0      
  3  2  1  6      
  3  4  1  0      
  4  5  1  0      
  5  6  1  0      
  6  7  1  0      
  3  7  1  0      
  6  8  1  6      
  8  9  1  0      
  9 10  2  0      
 10 11  1  0      
 11 12  2  0      
 12 13  1  0      
 12 14  1  0      
 14 15  2  0      
 15 16  1  0      
 16 17  2  0      
 11 17  1  0      
  8 17  1  0      
 18 19  1  0      
 19 20  1  0      
 20 21  2  0      
 21 22  1  0      
 22 23  2  0      
 23 24  1  0      
 19 24  2  0      
 18 25  2  0      
 13 18  1  0      
 26 27  1  0      
 26 28  2  0      
 26 29  1  0      
  5 29  1  1      
 30 31  1  0      
 30 32  2  0      
 30 33  1  0      
  4 33  1  1      
M  END                                
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N6-苯甲酰基-2',3'-乙酰基腺苷 Smile 编码:
OC[C@H]1O[C@@H](N2C3C(=C(N=CN=3)NC(=O)C3=CC=CC=C3)N=C2)[C@H](OC(=O)C)[C@@H]1OC(=O)C
N6-苯甲酰基-2',3'-乙酰基腺苷 InChi 编码:
1S/C21H21N5O7/c1-11(28)31-16-14(8-27)33-21(17(16)32-12(2)29)26-10-24-15-18(22-9-23-19(15)26)25-20(30)13-6-4-3-5-7-13/h3-7,9-10,14,16-17,21,27H,8H2,1-2H3,(H,22,23,25,30)/t14-,16-,17-,21-/m1/s1
N6-苯甲酰基-2',3'-乙酰基腺苷 InChiKey 编码:
FGYJKVXTRQIWTE-VGKBRBPRSA-N