3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-1.0248 2.4853 0.1801 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 -1.4643 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -1.4112 0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 0.5979 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 0.7841 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 0.1655 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 -0.8448 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -0.4863 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 1.4849 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 -0.1596 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 1.7391 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 -1.0423 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 -1.8481 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -1.8863 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 2.7512 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -1.9298 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 -0.5716 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -0.3674 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6300 -2.8565 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -1.8794 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -1.1852 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 10 2 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
9 11 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-fluoro-2-methoxypyridine-4-carboxylate
4.2 InChl
InChI=1S/C8H8FNO3/c1-12-7-3-5(8(11)13-2)6(9)4-10-7/h3-4H,1-2H3
4.3 InChlKey
YILZFUOFJGGNCM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=C(C(=C1)C(=O)OC)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