3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 0 0 0 0 0 0999 V2000
0.9330 0.4205 -0.6896 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3171 0.4190 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 0.1221 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -0.7415 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 -0.7533 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 1.5839 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.4235 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 1.1635 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -1.1967 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 1.5987 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 -2.0187 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 0.8859 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0484 -1.4741 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 -0.4328 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -0.3155 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 1.3963 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 -1.6193 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 2.4665 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 0.4368 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 2.1957 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -2.0176 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 2.5210 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -2.0848 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -2.8958 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 -2.0669 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 1.6966 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -2.5009 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -0.6488 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 10 2 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
M CHG 1 1 1
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-methylpyridin-1-ium
4.2 InChl
InChI=1S/C13H14N/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1
4.3 InChlKey
KPLXPAJPJHQENL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C[N+](=CC=C1)CC2=CC=CC=C2
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
