3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.3068 -4.5376 -0.2334 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2746 3.4932 0.5619 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -2.4191 -1.1838 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 1.3478 -1.0285 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 -0.7604 0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 3.4935 -0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 -2.5091 2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -1.0104 0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 -4.5586 -1.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -0.0319 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 -1.1708 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 -2.3216 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 -2.0561 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1204 1.2036 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -3.3757 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -0.1728 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 -3.2485 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 2.2979 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 0.9216 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 2.1570 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 -0.4334 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 0.7538 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 -1.8267 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 2.0434 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0233 0.5678 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 3.1471 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5356 1.6715 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 2.9612 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 4.3733 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0067 -1.1253 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5087 0.7961 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 -1.2923 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.2085 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 2.2011 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 -0.4319 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -4.6278 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8495 -5.3340 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2804 4.1512 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1420 1.5269 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 3.8205 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 5.3096 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 4.5925 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 3.9363 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
4 14 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 23 2 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 34 1 0 0 0 0
25 27 2 0 0 0 0
25 35 1 0 0 0 0
26 28 2 0 0 0 0
26 38 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
4.2 InChl
InChI=1S/C20H14Cl2F2N2O3/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,25,26)
4.3 InChlKey
WNZCDFOXYNRBRB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)OCC3=CC=CC=C3)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
