3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.7104 -0.9978 -0.3422 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 -0.3744 0.7056 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 1.0416 -1.3790 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 1.2909 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 2.4666 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 1.4492 1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 0.2491 0.3602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -3.2923 -0.9611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -0.7347 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -0.8599 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 -2.0438 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 0.2264 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -1.5776 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 -2.0930 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 0.3445 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 0.1636 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -0.9725 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -1.4596 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -0.4987 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 1.3884 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 2.5792 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 3.7049 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -2.9085 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 -2.3294 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 -2.1229 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -4.0947 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 -3.3441 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6588 3.1971 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 3.0534 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 2.5132 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 4.4655 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 3.6076 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 4.0118 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
7 10 2 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
4.2 InChl
InChI=1S/C14H11Cl2FN2O3/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2/h3-5H,1-2H3,(H2,18,19)
4.3 InChlKey
KDHKOPYYWOHESS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)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
