NND-10066结构式

NND-10066
中文名称:NND-10066
英文名称:NND-10066
CAS No.:2095417-78-8
分子式:C12H16N2O6 分子量:284.27
NND-10066 数据
Mol:
  0  0  0  0  0  0  0
    2.1489   -2.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -1.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -1.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 18  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 15  1  0  0  0  0
 13 12  1  0     0  0
 12  5  1  0     0  0
  8 20  1  6     0  0
M  END                                
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NND-10066 Smile 编码:
O=C1C=CN(C(=O)N1)[C@@H]1OC(=C)[C@@H](O)[C@H]1OCCOC
NND-10066 InChi 编码:
1S/C12H16N2O6/c1-7-9(16)10(19-6-5-18-2)11(20-7)14-4-3-8(15)13-12(14)17/h3-4,9-11,16H,1,5-6H2,2H3,(H,13,15,17)/t9-,10-,11-/m1/s1
NND-10066 InChiKey 编码:
YHEFDNRNIWVEBH-GMTAPVOTSA-N