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
3.0999 -0.5153 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 -1.1892 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 0.8672 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 0.8089 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 0.8808 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -0.2207 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -1.4767 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7324 -0.4284 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 -1.5913 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 2.2559 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 -0.0993 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 0.7081 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 -2.3817 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 -2.5632 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 2.3252 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 2.9858 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 2.5533 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 0.4728 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 1.2146 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 1.3622 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 -1.0979 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-methylpyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C8H9NO3/c1-5-6(8(10)11)3-4-7(9-5)12-2/h3-4H,1-2H3,(H,10,11)
4.3 InChlKey
FVJDKDPPYPBOEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=N1)OC)C(=O)O
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