3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
0.8994 -0.4794 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4084 0.8044 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 0.5451 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 2.2451 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 -1.2126 -0.5406 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 0.1503 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -0.7697 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 -0.0903 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 -0.7088 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 0.3247 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 0.0232 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 -1.9937 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 1.7100 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -2.1914 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 1.0474 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5681 0.5955 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 1.1982 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 0.0214 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 -0.6223 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -1.8163 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 0.0694 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 -1.1234 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -2.8259 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 2.3594 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6886 2.1248 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 1.7469 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 -3.1753 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3339 1.3096 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 0.7665 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9553 -0.4177 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4942 1.2426 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
5 11 2 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
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-methoxypropoxy)-3-methylpyridine-2-carboxylic acid
4.2 InChl
InChI=1S/C11H15NO4/c1-8-9(16-7-3-6-15-2)4-5-12-10(8)11(13)14/h4-5H,3,6-7H2,1-2H3,(H,13,14)
4.3 InChlKey
MCPXRWCGOJAPTI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1C(=O)O)OCCCOC
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
