3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-5.4274 2.0350 1.9460 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7313 -2.5660 -0.1573 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 -2.6435 -1.9619 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -3.6399 -0.1566 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 2.3964 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 -0.0628 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8854 -2.5960 0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 2.0874 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 2.0585 0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 0.0545 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 1.1695 -1.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3145 2.3195 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 1.0808 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 1.1415 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2744 -0.2355 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8614 -1.6137 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 2.1632 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 2.8441 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 1.7167 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 2.7659 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 1.6386 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 0.9694 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3751 -3.9107 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -1.2652 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6560 0.8403 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 -0.3013 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -1.0418 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -4.9077 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 -2.4974 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 0.3076 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 1.9066 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 0.1417 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 1.1560 -3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -0.1429 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 0.5332 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 -1.7218 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7516 -1.7526 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 3.3143 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 1.3121 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 3.1778 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 1.1705 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6470 -4.0307 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2626 -4.0862 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3850 -0.4376 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -1.7584 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 -4.7939 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 -4.7383 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6397 -5.9331 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
10 22 1 0 0 0 0
10 27 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3
4.3 InChlKey
MIJLZGZLQLAQCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
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
