3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
6.9295 2.7564 -0.0053 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 3.4575 0.4964 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 2.1594 1.8732 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -0.2844 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 -2.8529 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -1.0196 0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 1.4822 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7754 3.2963 0.4031 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 3.2816 1.6306 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 -1.8755 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 -2.2012 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 -2.4200 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 -1.0145 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 -1.6567 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -3.0625 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -3.2736 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -2.1309 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4606 -0.8028 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -3.5944 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -0.4824 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 -0.4887 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 0.6298 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 1.1526 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 -1.1004 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8148 0.5487 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -0.5779 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7465 2.3568 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 0.9255 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 1.4654 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5647 2.6705 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 2.6559 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -0.7391 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -1.8997 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -3.3269 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -3.6964 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 -4.2591 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 0.1809 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -0.5169 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4369 1.1012 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 -1.9724 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.9410 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -1.0472 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9012 0.9882 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4915 3.1815 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 2.8389 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 4.1642 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 28 2 0 0 0 0
7 31 1 0 0 0 0
8 30 1 0 0 0 0
8 31 2 0 0 0 0
9 31 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 20 2 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
18 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
4.2 InChl
InChI=1S/C22H15F3N4O2/c23-22(24,25)14-4-2-5-15(12-14)28-20(30)18-6-1-3-13-11-16(7-8-17(13)18)31-19-9-10-27-21(26)29-19/h1-12H,(H,28,30)(H2,26,27,29)
4.3 InChlKey
MLLQJNIKDWEEFT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC=CC3=C2C=CC(=C3)OC4=NC(=NC=C4)N)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
