3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-3.5637 3.2593 0.6045 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1420 -1.2663 0.1997 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 -2.3982 -1.2052 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 -2.7072 0.9326 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 0.2493 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8314 2.1144 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 -2.2788 1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2136 -0.0295 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 -0.0804 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5668 -1.0878 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0235 0.7100 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 1.6550 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 1.1269 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 0.7656 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 1.5995 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 1.2381 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 -1.8718 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -0.6801 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 1.1920 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 0.6492 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 1.6140 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 -1.0471 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -0.9901 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 -1.7361 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -1.5688 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 1.0853 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 0.4536 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 1.9231 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 1.2814 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 -1.4313 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2407 -1.8516 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 -2.9153 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 0.9353 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1722 -2.0102 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6289 -2.2448 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 22 2 0 0 0 0
9 19 1 0 0 0 0
9 23 2 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
4.2 InChl
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
4.3 InChlKey
GOCUAJYOYBLQRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)O)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
