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
-5.9613 3.2368 -0.5205 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 0.6176 1.6703 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9200 0.0359 -1.1909 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 1.9410 -0.3272 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8048 0.2683 0.9679 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -1.9341 -0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -0.4547 1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 -1.0180 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 0.2027 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 -0.6862 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 0.1494 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.9749 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.6330 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -0.3932 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6157 -0.3928 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 -1.1596 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 -0.7353 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -1.1961 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 0.5911 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 0.9907 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 -1.2377 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 1.5298 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5022 -0.6988 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 0.6849 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -0.3371 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -1.9475 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 1.3244 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -1.8509 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 -1.1133 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 0.1206 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 1.6472 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 -2.3172 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1793 -1.3565 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4458 1.0906 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 19 1 0 0 0 0
6 18 2 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 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 24 2 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-chlorophenyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C16H10ClF3N2OS/c17-11-3-1-2-9(6-11)7-14(23)22-15-21-12-5-4-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
4.3 InChlKey
OFFILALBDDWJHK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)CC(=O)NC2=NC3=C(S2)C=C(C=C3)C(F)(F)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
