3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
17 17 0 0 0 0 0 0 0999 V2000
0.0000 1.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 -0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -0.3418 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 1.0429 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 1.0428 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.1269 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 -0.4532 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -1.2955 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -1.9912 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4402 -1.9920 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 -0.4537 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -1.2940 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 1.6436 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 1.6435 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dimethylpyridine
4.2 InChl
InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3
4.3 InChlKey
HWWYDZCSSYKIAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1)C
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