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
1.2061 0.0593 -1.2080 P 0 0 2 0 0 0 0 0 0 0 0 0
-0.5523 1.8794 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -0.8763 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -0.3956 -2.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 0.8039 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.0981 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 2.2606 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 0.2301 0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 1.2006 -0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4413 0.6680 1.5716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -1.2928 1.7621 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -1.5247 0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 3.1096 -0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3419 3.3116 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 1.6499 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 1.0131 0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1793 4.2178 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 1.1011 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 1.6250 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 2.2887 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 0.4496 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 0.0927 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -2.2117 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5269 0.3498 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -0.7929 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 -2.8597 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -2.9090 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5888 1.2165 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6223 0.3925 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 -0.5423 2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 -4.2207 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 -4.2700 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -4.9258 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 3.0933 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 3.3061 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 4.2663 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 2.3898 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 1.5987 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0458 1.8177 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 0.4630 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 4.0752 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 5.1950 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4476 4.2842 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 2.2901 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 2.2147 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 0.8545 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 3.1123 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6646 -0.6802 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 -2.3573 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 -2.4019 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5971 0.8868 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4869 1.1806 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4725 2.2660 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -0.3155 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 1.3881 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6364 0.1477 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 -0.9739 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5650 -1.1543 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 -2.4258 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 -4.7321 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2745 -4.8188 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -5.9855 -0.0141 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 2 0 0 0 0
10 30 1 0 0 0 0
11 25 1 0 0 0 0
11 30 2 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 1 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 2 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 (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-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)/t15-,16+,33+/m1/s1
4.3 InChlKey
LDEKQSIMHVQZJK-CAQYMETFSA-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
C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3
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
