3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
3.4074 -4.0587 0.1884 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 2.0982 -1.0304 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 0.1437 2.7026 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 2.4085 -1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 1.5579 1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 0.8207 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 -0.8907 0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 0.0946 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 -0.1689 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 0.9098 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 2.8030 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 0.3545 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 2.2432 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.3561 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 0.3051 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0820 -0.1352 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -0.5207 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 -1.4999 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -1.8855 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 0.0200 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -2.3751 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -0.7199 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 -1.1482 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 3.8888 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 2.6063 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 1.4991 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8672 -0.9360 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 0.8828 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 0.5268 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -0.1572 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 -1.8676 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 -2.5558 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9313 0.3736 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7333 -0.9541 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3666 -1.7286 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C16H12ClN3OS2/c17-11-4-6-12(7-5-11)22-10-15(21)20-16-19-14(9-23-16)13-3-1-2-8-18-13/h1-9H,10H2,(H,19,20,21)
4.3 InChlKey
KAWIOCMUARENDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)CSC3=CC=C(C=C3)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
