3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
1.7513 1.1328 -0.6497 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6808 -1.8060 0.3632 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3859 -3.4908 -0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0017 -2.1558 -1.6727 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 -0.8583 -0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 -3.7263 1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2618 -2.4303 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 3.5160 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 2.2421 -1.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 1.8817 1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 -1.9319 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 1.6976 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8714 -2.8032 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 -1.3306 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 -0.0169 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 2.6156 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 1.9690 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 0.5670 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1787 -2.6975 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 1.1096 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 -0.2922 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 2.2342 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 0.2892 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 1.1198 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 2.5285 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 2.7333 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 0.5484 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 -0.7711 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3932 -1.3158 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4625 -0.2545 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 -1.5740 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 3.4443 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5896 -2.1741 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -2.3255 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 -3.0857 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 -3.7351 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 -2.1049 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 -0.8687 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0044 -0.5808 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 3.6499 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 2.6057 -2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 2.8508 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 0.3462 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5345 1.3480 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 -1.1550 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 1.5802 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 1.3716 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -1.0428 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 -0.0373 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 -2.4024 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 3.1077 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 3.4881 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 4.4602 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 -4.2037 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 19 1 0 0 0 0
6 54 1 0 0 0 0
7 19 2 0 0 0 0
8 26 2 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 24 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
25 32 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
4.2 InChl
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
4.3 InChlKey
ILUPZUOBHCUBKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NCC3=CC=C(C=C3)OC(C)(C)C(=O)O
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
