3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
7.6715 2.3698 -1.1966 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 -3.3679 1.4849 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4280 -1.1168 1.5444 F 0 0 0 0 0 0 0 0 0 0 0 0
8.5455 -0.4134 -0.1831 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1731 0.9250 1.4823 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -1.8791 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 0.4563 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 2.2554 2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -0.6497 0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -1.3761 0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2148 1.6044 -0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9233 3.4915 1.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 0.0577 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3077 0.3886 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 -1.5064 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 -0.3177 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 1.1397 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -1.7569 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 1.4705 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 -2.5140 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -0.6240 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0384 1.8461 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 -0.4309 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 -2.6393 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 -0.7492 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5902 -0.0440 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6698 -0.7243 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4735 0.2160 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6378 -0.5015 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2648 1.3532 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3770 0.6680 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1013 2.3690 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 -1.1627 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 1.4923 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8841 -1.4252 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 0.1772 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -2.0561 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 2.6874 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 -3.4260 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 -0.0630 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 0.0550 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8123 -1.2175 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1441 0.8892 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 3.6091 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 4.2330 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 32 2 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
10 37 1 0 0 0 0
11 30 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 41 1 0 0 0 0
29 31 2 0 0 0 0
29 42 1 0 0 0 0
30 32 1 0 0 0 0
31 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C20H13ClF4N4O3/c21-14-3-1-10(7-13(14)20(23,24)25)28-19(31)29-16-4-2-11(8-15(16)22)32-12-5-6-27-17(9-12)18(26)30/h1-9H,(H2,26,30)(H2,28,29,31)
4.3 InChlKey
UJAPQTJRMGFPQS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)N)F)C(F)(F)F)Cl
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
