3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
3.6719 -2.3132 -1.4742 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -0.5898 1.2158 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 2.2622 0.7790 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 0.3032 -0.5703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 0.1538 -0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0583 -0.8461 0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 0.1316 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 0.1454 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 -0.9422 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 1.2253 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 -0.1282 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.4222 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 0.0701 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 -0.9223 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 1.2452 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 -0.7205 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 -0.8726 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 0.1714 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 1.1325 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8949 1.2630 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8194 0.3402 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3543 -0.6868 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 1.1829 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 -0.3552 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -1.7511 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3280 2.0967 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 -1.0579 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -1.3322 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 0.1870 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 1.8616 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2207 2.0835 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8708 0.4227 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0349 -1.4323 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 13 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
4.2 InChl
InChI=1S/C16H11ClFN3S/c17-12-4-3-5-13(18)11(12)10-22-16-8-7-15(20-21-16)14-6-1-2-9-19-14/h1-9H,10H2
4.3 InChlKey
DCLFFJASADCESO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)C2=NN=C(C=C2)SCC3=C(C=CC=C3Cl)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
