3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
6.1675 0.2340 0.3504 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 -0.3951 -2.9107 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 2.9035 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 0.3795 -2.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 -0.6512 -0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 1.0905 -1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.3815 1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 1.5437 1.6781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 1.4281 -1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 -0.0176 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -1.7976 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 0.0529 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.0448 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 -2.9569 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -1.7823 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -4.0855 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 1.9370 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -4.1008 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 -2.9261 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 1.0701 -3.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 1.4505 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7792 0.4283 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1048 2.0127 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 0.9070 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -5.3079 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 0.9006 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 2.0245 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 2.6081 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6173 0.9125 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 1.4745 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -3.0000 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -0.8859 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5985 -4.9998 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 -2.9014 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 1.9944 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 1.1255 -4.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0204 2.1005 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 0.2850 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 1.8363 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 -5.9187 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 -5.9121 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -5.0460 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 0.4483 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 2.4579 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 3.0117 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 1.8502 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 3.4351 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 1.4906 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 24 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 22 2 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 37 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 39 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 30 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloro-2-methylphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
4.2 InChl
InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29)
4.3 InChlKey
MOZIEAFAJGWQGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N2C3=C(C(=O)NC=N3)N=C2SCC(=O)NC4=C(C=CC(=C4)Cl)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
