3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
0.9420 -1.6905 0.9174 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -2.4612 -0.3377 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 1.7084 0.4463 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4452 -0.3595 -0.2423 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6498 1.0993 1.1517 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3913 1.3903 -0.9878 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 3.2073 -0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 4.9698 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 5.4289 0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 -3.6084 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 -3.0726 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -3.1467 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -3.9813 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -2.4182 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 -1.6977 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 -0.7530 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 1.3549 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -0.3161 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -2.3822 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 0.0220 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 -0.3031 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0656 1.9077 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -5.2951 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 0.3811 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 -1.6847 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -0.2057 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 1.1272 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 2.1752 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 0.4394 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 3.4486 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 4.7160 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 -4.1917 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -2.6439 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 0.2797 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 -3.4590 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 -0.3999 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 -5.9404 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3896 -5.1791 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -5.8067 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9748 -2.2353 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3112 -0.7992 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 1.5455 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3117 3.0439 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 2.5196 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 1.6062 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 3.5653 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 2.6278 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 5.7932 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 24 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 22 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 48 1 0 0 0 0
9 31 2 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
17 28 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
19 25 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
22 27 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 2 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
4.2 InChl
InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
4.3 InChlKey
HWVNEWGKWRGSRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=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
