3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
3.8481 1.6748 2.1276 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 -2.3686 -0.7362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -2.4024 -1.9784 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 1.4409 -0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 1.0033 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 2.5338 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -0.7036 -0.7839 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0969 -0.1840 1.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3642 0.2302 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 1.4854 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 -0.5208 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 2.2703 -0.5027 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8599 -1.7692 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 -2.4783 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 3.5189 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3698 -3.6669 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 1.6822 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 0.7305 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 0.2360 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 0.4471 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 -0.3577 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 -1.3351 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 -1.4667 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -0.4390 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 0.5156 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 1.1771 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1084 2.1310 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5129 0.1562 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -0.8117 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 2.5676 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7995 -1.4809 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 -2.4683 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0200 -1.7766 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2403 -2.8199 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 3.2548 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 4.0835 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7172 4.1764 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5711 -4.4015 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3604 -3.3494 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3260 -4.1619 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 0.8920 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -0.2899 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 -0.7717 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 0.5282 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
7 19 2 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate
4.2 InChl
InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)
4.3 InChlKey
OLZQTUCTGLHFTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)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
