3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
4.3975 -2.2181 0.6018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4523 -0.5067 1.7476 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 -1.6931 0.0039 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5245 -1.5078 1.6513 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -1.3745 -2.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 -0.2881 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 -1.0832 -0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -0.4532 0.0099 N 0 0 3 0 0 0 0 0 0 0 0 0
4.2899 2.2927 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4407 1.6289 0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3885 -1.0317 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -0.1113 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 -1.4440 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 -1.0084 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 -1.2788 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 0.3246 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 0.1041 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 0.4210 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 1.4770 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -0.5077 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 1.5722 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 1.6698 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -0.7987 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 2.7260 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 2.8224 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 0.2666 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -0.6818 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -2.0537 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.9239 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -0.1761 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 -2.4596 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -1.3430 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 -1.8629 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -1.1652 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 1.4193 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 2.0953 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 1.7697 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 3.6233 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2583 3.7950 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2619 2.2216 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 15 2 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 21 2 0 0 0 0
10 26 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 26 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
4.2 InChl
InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
4.3 InChlKey
MITRKIWBJVJRAM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C(=O)CN1C2=C(C(=O)NN=C2)Cl)CC3=CC=CC=C3C(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
