3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 0 0 0 0 0 0999 V2000
0.6845 -2.9738 -0.1974 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -1.0008 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -1.2187 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -2.3344 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -2.0398 -0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -2.4329 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 -0.4144 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -1.3781 1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -4.4497 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 1.7807 1.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 2.8990 1.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 1.6033 -0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 2.6682 -2.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 3.7320 -1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 0.8252 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6583 -0.6819 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 1.5473 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 1.8259 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4726 0.2593 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -1.6363 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 0.2507 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 0.1655 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1829 -0.3229 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -1.4884 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 1.0886 2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.4046 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 -2.4050 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 1.9879 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -2.3472 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 -3.1475 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 2.6831 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 2.3452 2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 3.0250 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 1.9896 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 2.3889 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 0.8778 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 1.9409 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 2.6635 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 2.2382 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 1.3479 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 -0.4109 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -0.3167 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 1.0617 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7329 -1.0832 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 -2.2841 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -2.2893 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 0.8443 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3140 -0.3182 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 0.9464 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1421 0.8385 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 0.7702 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 -0.4617 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 1.2737 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 1.5623 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -0.5891 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -0.8468 3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 -2.8771 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -2.6243 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -3.1356 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 -2.7298 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -3.5592 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9214 -3.9863 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 2.3205 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 1.7177 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 3.9666 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 3.9952 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 2 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 32 1 0 0 0 0
11 31 1 0 0 0 0
11 32 2 0 0 0 0
12 28 2 0 0 0 0
12 34 1 0 0 0 0
13 33 1 0 0 0 0
13 34 2 0 0 0 0
14 33 1 0 0 0 0
14 65 1 0 0 0 0
14 66 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
32 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
4.3 InChlKey
WOZSCQDILHKSGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C
4.5 lsomeric SMILES
-
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
