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
-3.9609 3.0936 0.9829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3451 -1.4881 0.1987 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -2.4113 -1.3533 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 -2.9238 0.7320 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 0.6250 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 2.1372 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 -2.0348 0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 0.2559 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -0.0496 -0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3155 -0.7246 -0.6269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6798 1.0015 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 1.7639 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 -1.3643 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 1.4828 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 0.8972 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 1.8655 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 1.2797 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4349 -0.7439 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 1.1727 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 -0.7765 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 1.5079 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 0.5039 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -0.9995 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 -1.8720 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 -2.1984 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -1.2894 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 -2.4185 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -1.2953 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -0.8475 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 1.5628 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 0.5312 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 2.2427 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 1.2009 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 0.7218 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 -1.9782 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4659 -1.7312 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7057 -1.7720 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 -3.2692 1.8712 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 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
4.3 InChlKey
MFSWTRQUCLNFOM-UHFFFAOYSA-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
-
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
