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
-1.8712 -2.0408 0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -1.7232 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 0.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 1.7012 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 0.6225 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 2.9543 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -0.6931 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 0.4541 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 -0.6093 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -1.1738 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 1.6866 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 -1.3203 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -2.7107 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 -1.7858 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2774 -2.1289 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6960 -0.7109 -0.8947 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -0.7098 0.8937 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6181 3.7889 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 3.0105 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-(trideuteriomethylsulfanyl)-7H-purin-2-amine
4.2 InChl
InChI=1S/C6H7N5S/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
YEGKYFQLKYGHAR-FIBGUPNXSA-N
4.4 Canonical SMILES
CSC1=NC(=NC2=C1NC=N2)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])SC1=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