3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
1.0785 0.7206 -0.4397 P 0 0 1 0 0 0 0 0 0 0 0 0
0.4240 -1.7727 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 1.0125 0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 0.7308 -1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2617 -0.0272 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 0.2252 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2008 -2.6660 0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 1.6913 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -1.5758 1.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -1.7990 -1.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7795 -0.2122 -1.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6711 0.3617 0.7538 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 -2.9961 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0945 -3.5965 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -0.9508 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 1.6352 -0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3949 -3.9410 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -1.8938 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 2.9829 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -2.4408 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -1.2258 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.5448 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 2.1740 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0514 -1.0836 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 -0.3577 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 3.2196 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 2.3119 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3027 -0.4941 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3878 -2.0857 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 -0.9313 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 4.4033 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 3.4954 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 4.5412 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -2.8221 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -4.5229 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 -3.7863 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 -0.9678 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 -1.2778 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 1.3951 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 1.8098 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -4.0597 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -3.5578 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 -4.9279 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 3.2532 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 2.9560 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 3.7784 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 -2.9327 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4822 -1.6268 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 3.1588 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 1.5034 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9409 -1.2766 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0424 0.2076 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8830 0.0714 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9404 -1.6044 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 -2.4909 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 -2.9156 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 -0.7898 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6593 0.2585 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 0.9893 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 5.2176 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 3.6026 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 5.4626 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 23 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 40 1 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 18 1 0 0 0 0
10 30 2 0 0 0 0
11 25 2 0 0 0 0
11 30 1 0 0 0 0
12 25 1 0 0 0 0
12 58 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 48 1 0 0 0 0
26 31 1 0 0 0 0
26 49 1 0 0 0 0
27 32 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
4.3 InChlKey
LDEKQSIMHVQZJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3
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
