3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
4.8841 -0.3638 -0.4232 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 -0.2553 1.0587 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 1.3578 -1.2216 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -2.7179 -0.5600 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 1.4793 -0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 2.9648 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 2.0965 1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 0.6922 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 -2.7584 -0.9465 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -0.3978 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -0.4542 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.5205 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -1.6109 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 -1.2655 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 -1.5899 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 0.5711 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 0.6749 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 -0.4290 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 -1.2146 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 -0.2964 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 1.9391 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 1.0575 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 -1.9848 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 -1.8964 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -3.5915 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 -2.7600 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0041 1.8621 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9960 0.1593 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 0.8671 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 3.8117 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
7 21 2 0 0 0 0
8 11 2 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylic acid
4.2 InChl
InChI=1S/C13H8Cl2F2N2O3/c1-22-12-5(14)3-2-4(7(12)16)10-8(17)9(18)6(15)11(19-10)13(20)21/h2-3H,1H3,(H2,18,19)(H,20,21)
4.3 InChlKey
XFZUQTKDBCOXPP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)O)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
