3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-0.6846 2.6856 1.2360 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -5.2763 -0.0158 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 -4.7394 1.7266 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 -5.3801 -0.0973 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 3.9769 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 0.7186 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 0.6177 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8336 -0.5044 -2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6652 -1.2993 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 3.0312 -0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1057 3.1402 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 1.6390 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 2.0570 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 3.9702 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -0.5768 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 0.2529 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 0.7425 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 2.8861 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 1.0800 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 2.3964 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 4.9875 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -1.3624 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 -1.0964 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -3.2093 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 -1.1591 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -2.6824 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -2.4164 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 -4.6203 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3679 0.6353 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3448 -0.4948 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 3.3138 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 4.1743 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 2.5094 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 1.3741 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 1.5856 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8392 4.2065 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 3.0176 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 0.0964 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 3.9168 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 3.0551 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 5.9889 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 4.7594 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 5.0068 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 -0.9547 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 -0.5247 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2203 -1.7202 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 -1.1870 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 -1.6764 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -3.2836 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 -2.8207 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5703 0.5098 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 1.5823 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4745 -1.2338 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 19 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
4.2 InChl
InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1
4.3 InChlKey
JWHYSEDOYMYMNM-QGZVFWFLSA-N
4.4 Canonical SMILES
CCOC(COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C
4.5 lsomeric SMILES
CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C
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
