3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
2.8223 -1.0096 -0.6352 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 1.0170 -0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -0.8526 0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -1.8609 -0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -1.6254 -1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 1.7732 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 0.9324 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 0.1336 1.5760 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.6222 1.5877 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6037 -1.6399 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 2.3119 -0.7985 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4110 2.6893 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.6246 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 3.2834 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 0.6472 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 1.9143 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 0.1331 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 -1.0471 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 0.0389 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -2.0069 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -1.0051 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 0.0070 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -2.8364 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 2.3145 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 3.6952 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1715 2.6699 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 0.6156 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2683 1.2590 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 3.0992 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 4.3171 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 3.2330 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 2.7381 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 1.0558 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 -0.2654 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 -2.4959 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 -1.0253 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -1.4937 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 0.6846 3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 0.2973 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 -1.0058 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 -2.9662 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -3.8233 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -2.3602 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 -2.4980 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 -1.2132 -0.7078 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 13 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 15 2 0 0 0 0
8 21 1 0 0 0 0
9 18 1 0 0 0 0
9 21 2 0 0 0 0
10 18 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-6-amine
4.2 InChl
InChI=1S/C13H22N5O4P/c1-4-21-23(19,22-5-2)9-20-10(3)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,15,16)/t10-/m1/s1
4.3 InChlKey
GCOFRXOOFANVPB-SNVBAGLBSA-N
4.4 Canonical SMILES
CCOP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OCC
4.5 lsomeric SMILES
CCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)OCC
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
