3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-3.7138 0.2100 -2.6960 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 3.0735 -0.1572 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7293 0.2685 2.4041 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -0.4879 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 1.7523 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 0.5003 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -2.1953 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 1.2801 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 0.2123 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 0.7168 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -0.3278 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 -0.2436 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 0.8118 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 1.6119 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 -0.2077 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -1.3238 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 -1.2395 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 2.1545 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 -1.7795 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 0.0580 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 -1.4674 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2325 -0.9602 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8011 -2.4174 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 1.9206 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 1.9567 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 2.7122 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6467 -1.7552 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 -1.5942 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 2.6482 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -2.5549 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 1.0143 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -1.7197 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2135 -0.8048 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 -3.4142 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chloro-6-fluorophenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C16H11ClFN3OS/c17-12-2-1-3-13(18)11(12)8-15(22)21-16-20-14(9-23-16)10-4-6-19-7-5-10/h1-7,9H,8H2,(H,20,21,22)
4.3 InChlKey
BPGUVXHQHDKSTA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3)F
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
