3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
4.7228 -0.8344 2.5248 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8775 1.5481 2.1288 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 0.2258 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7088 1.9594 -1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 2.1728 2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -2.7062 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -0.6261 -0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -4.9784 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 -1.4655 1.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 0.3451 1.7654 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 2.0878 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 1.5313 -2.7123 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 2.0551 -2.2569 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 -2.9520 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -3.8815 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -1.6463 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 -3.7541 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 -4.6517 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 0.2571 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 -0.2804 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -0.5046 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 1.4863 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4453 1.5766 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1959 0.4649 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 -0.2684 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 3.3536 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 1.2615 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 1.3161 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 0.3442 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 2.3426 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5226 0.3986 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2448 2.3971 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 1.4252 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -3.4979 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 -2.0028 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 -3.5816 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -4.5285 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 -3.1406 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 -4.0168 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -5.5793 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -4.0669 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -5.4827 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.1926 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -1.4843 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 -1.2558 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 0.3356 3.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -0.3716 3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 3.1899 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 4.0677 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2850 3.7731 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 -0.4648 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9689 3.1108 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 3.2042 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 16 2 0 0 0 0
9 20 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 24 2 0 0 0 0
13 27 2 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
4.2 InChl
InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3
4.3 InChlKey
QXCXMVYVUHVFLP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=NN=C(O4)C5=CC(=C(C=C5)Cl)Cl
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
