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
4.1642 -3.1044 -0.1775 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1603 1.7166 0.0797 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 2.9239 -0.9354 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 2.7886 1.2349 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -0.9703 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -2.2619 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 2.3282 0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 0.9343 -1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 0.0105 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 0.2097 0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7393 -1.2919 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 -1.9431 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4013 -0.1769 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0751 -1.3871 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 -1.5186 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 -1.7140 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 -1.8453 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0756 1.1751 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -1.2226 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 0.8716 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -1.5009 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -0.4228 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 1.0331 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 2.0461 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 3.3221 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 0.7185 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -0.9241 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6958 0.6890 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3117 -0.6242 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -1.2089 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -1.4557 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -1.7893 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 -2.0255 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 -0.5940 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 2.0193 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9999 2.9351 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 3.6387 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 4.1860 0.1605 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 18 1 0 0 0 0
7 25 1 0 0 0 0
8 18 2 0 0 0 0
9 19 1 0 0 0 0
9 23 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1
4.3 InChlKey
MFSWTRQUCLNFOM-SECBINFHSA-N
4.4 Canonical SMILES
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
4.5 lsomeric SMILES
C[C@H](C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
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
