3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
2.4265 -1.6857 -1.6031 P 0 0 1 0 0 0 0 0 0 0 0 0
3.9689 0.2041 0.0446 P 0 0 2 0 0 0 0 0 0 0 0 0
2.2747 1.3030 2.1955 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 -1.3778 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 -2.3641 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -3.9668 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -1.9591 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 -1.1490 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -3.1624 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9724 -0.7820 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 0.2051 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 1.3830 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 0.3384 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 2.5340 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 0.6865 2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 1.6552 3.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.2831 0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 2.2916 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 0.6511 -0.9276 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6820 2.9223 -1.8204 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 4.5242 -1.3048 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9897 -2.1242 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1230 -3.3336 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4294 -1.1072 0.8967 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7601 -2.7011 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0836 -2.5627 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 1.0320 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 1.0847 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 2.2726 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8319 3.2377 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 1.6671 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 -1.7973 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 -4.0831 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -1.2132 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 -3.2397 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 -1.9406 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 -3.5479 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -2.5765 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -4.3847 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4692 0.7349 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 1.4585 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 4.7619 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 5.2080 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 -3.6443 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 1.6396 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 3.3749 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 1.1452 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
9 44 1 0 0 0 0
12 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 27 2 0 0 0 0
19 31 1 0 0 0 0
20 30 1 0 0 0 0
20 31 2 0 0 0 0
21 30 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 29 1 0 0 0 0
28 40 1 0 0 0 0
29 30 2 0 0 0 0
31 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChl
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
4.3 InChlKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
4.5 lsomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)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
