3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-3.4067 0.7830 -0.2225 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -1.1100 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 1.0129 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 1.5740 -0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 1.1702 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 -1.6820 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -1.0463 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 0.4477 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 2.2305 0.5237 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 1.8441 -0.9141 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 -2.5880 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 -2.4389 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 -0.3409 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 0.0340 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -2.0593 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 -0.9275 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 1.3757 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 1.7209 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 -3.6069 0.7090 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -2.3043 1.8369 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1333 -2.6641 -1.0204 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0004 -3.1405 0.4638 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2797 -3.0796 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -1.1367 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -1.5817 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 2.4333 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 1.2084 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 2.8236 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1342 1.8908 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 2.5543 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 29 1 0 0 0 0
4 30 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
8 13 2 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 18 2 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
M ISO 4 19 2 20 2 21 2 22 2
4. 国际命名与标识
4.1 IUPAC Name
[2-(6-aminopurin-9-yl)-1,1,2,2-tetradeuterioethoxy]methylphosphonic acid
4.2 InChl
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/i1D2,2D2
4.3 InChlKey
SUPKOOSCJHTBAH-LNLMKGTHSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OCP(=O)(O)O)N1C=NC2=C(N=CN=C21)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
