3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
2.2937 2.3439 -0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -1.9840 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 0.7612 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 0.1444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -0.5499 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -1.5817 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -0.8424 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 1.5124 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 -1.2464 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 0.0916 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -0.4109 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6079 -0.4111 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -2.6250 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 2.0858 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 2.0861 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 1.4288 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 -2.0262 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9908 0.3759 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
4 6 2 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-fluoropyridine-2-carboxylate
4.2 InChl
InChI=1S/C8H8FNO2/c1-2-12-8(11)6-4-3-5-7(9)10-6/h3-5H,2H2,1H3
4.3 InChlKey
IRIBDRWZEDUREH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=NC(=CC=C1)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