3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.4778 -3.3463 1.6803 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 -4.3630 0.6060 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 -2.7989 2.0357 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 -2.1954 -0.2134 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 1.4359 -0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 2.9642 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 0.8883 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 1.8642 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 -2.1037 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 0.1627 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 -0.7991 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 2.7542 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 -2.4463 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 -0.1800 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 2.3368 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 0.0974 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -1.4845 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 2.2409 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -3.1321 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 4.0785 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 3.6315 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 4.5176 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 0.6744 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -1.2334 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 -0.1043 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -2.0120 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9758 -1.4476 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -0.5299 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 -3.4568 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 0.5638 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 -1.7510 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 0.3958 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 4.7708 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 3.9556 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 5.5483 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 1.7020 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 -1.6824 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 0.3334 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 -3.0579 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 18 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 32 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 31 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
4.3 InChlKey
CWKFPEBMTGKLKX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)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
