3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
-1.5105 -1.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 -1.5696 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 0.4234 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 1.7580 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 0.4348 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 2.7760 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -0.6495 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 0.5801 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 -0.8795 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 1.5882 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -1.8265 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -2.5757 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 -1.3850 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 -2.8451 -0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2921 -1.3200 -0.9012 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2921 -1.3200 0.9010 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1048 3.6705 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 2.7156 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 10 2 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
M ISO 3 15 2 16 2 17 2
4. 国际命名与标识
4.1 IUPAC Name
6-(trideuteriomethoxy)-7H-purin-2-amine
4.2 InChl
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)/i1D3
4.3 InChlKey
BXJHWYVXLGLDMZ-FIBGUPNXSA-N
4.4 Canonical SMILES
COC1=NC(=NC2=C1NC=N2)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=NC(=NC2=C1NC=N2)N
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病