3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.2106 0.0010 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 0.0002 -0.0009 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0106 -0.0003 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4363 -0.0009 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.0004 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 1.1473 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 -1.1474 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 1.1475 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 -1.1469 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 1.1786 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -1.1798 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 1.1493 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5202 -1.1496 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 1.2249 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 -1.2253 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 0.0011 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 2.0524 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -2.0528 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 2.0510 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 -2.0505 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 2.1211 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -2.1218 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 2.0326 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 -2.0302 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 1.8500 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9794 1.0122 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 1.7983 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 -1.0145 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4951 -1.8092 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9840 -1.8395 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -0.9774 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 0.7602 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 0.2216 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline
4.2 InChl
InChI=1S/C14H17N2/c1-15(2)14-6-4-12(5-7-14)13-8-10-16(3)11-9-13/h4-11H,1-3H3/q+1
4.3 InChlKey
STISAGSIGFOUGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+]1=CC=C(C=C1)C2=CC=C(C=C2)N(C)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
