3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.9707 -1.8708 1.1707 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 -1.9063 -0.9978 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -1.0306 0.0677 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -0.7851 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1177 -2.0490 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 2.4982 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -1.1922 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8362 0.2151 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 1.5346 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 -0.0606 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 -0.2491 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 1.1957 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -0.3589 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 -0.3188 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -0.5388 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 -1.0874 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 1.3802 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 -0.6088 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -0.4989 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -2.5272 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 2.4709 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 -0.2876 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 0.3473 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 0.2148 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 1.3756 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2827 -1.1189 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 2.6158 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 2.6408 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 -0.2357 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -0.6262 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -0.5539 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -2.6483 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -2.6774 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -3.3068 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 2.3207 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 3.0770 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 3.0533 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4777 -1.0488 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 0.7032 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 -0.4591 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8469 0.3179 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4710 1.3356 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 3.5338 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 3.5825 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 41 1 0 0 0 0
9 23 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
18 19 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)
4.3 InChlKey
AKQXQLUNFKDZBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C
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
