3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-5.4493 -1.9333 -1.4437 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 -1.1013 0.2087 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 -2.6582 0.5780 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 0.6962 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 2.2498 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5271 -2.1632 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 0.0943 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 0.1303 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -0.6832 -0.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5606 1.0830 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 1.8663 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 -1.2063 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 1.6863 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 0.8669 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 2.0795 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 1.2600 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 -0.8376 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 1.3307 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 -0.4935 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 1.7026 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5831 0.7624 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9482 -0.7574 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 -1.5200 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5579 -2.4544 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 -1.2583 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -2.2762 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 -1.0395 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 -0.6795 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 1.8535 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 0.4050 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 2.5521 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 1.0936 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 2.6870 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6043 1.0249 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 -1.7196 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -2.0717 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5086 -2.0253 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6658 -3.5405 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C16H14F3NO4/c1-10(15(21)22-2)23-12-4-6-13(7-5-12)24-14-8-3-11(9-20-14)16(17,18)19/h3-10H,1-2H3
4.3 InChlKey
IAUMNRCGDHLAMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
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
