3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.4675 0.8860 2.5849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -3.0464 0.4839 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 2.4235 1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 -2.9094 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 -0.8549 -0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 -0.3966 1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 1.3832 -1.4034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 3.0089 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -1.3795 0.8562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 0.5024 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 0.7520 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -1.3507 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -1.6035 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 2.1124 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 -3.1098 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -0.5468 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -2.4690 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 2.6103 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 1.0562 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 0.5203 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -0.8123 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 1.3217 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -0.0108 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 1.9130 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -2.2720 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 -0.9234 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -2.1708 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -4.1548 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 -2.6222 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 4.0016 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -1.1315 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 3.4612 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 -1.6144 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 2.1562 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -0.2256 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8420 2.7706 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0495 2.2817 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 1.3520 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 18 2 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-4-methylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
4.2 InChl
InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23)
4.3 InChlKey
LWWCBDJAUWTGKM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(N2C)N=CNC3=O)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
