3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.3583 -0.9820 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 1.4308 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5659 1.4745 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 1.5007 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 1.4078 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 1.4633 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 1.4634 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 1.4412 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 1.4412 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 0.1263 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1624 -0.0283 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 -0.2631 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 -0.4853 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 -0.4835 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 0.8160 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 -1.5682 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 -0.7148 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 0.5902 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -1.7939 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 -1.7504 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5680 -1.7484 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 -2.3818 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8226 -0.9556 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 2.0732 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 2.0719 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 1.9397 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 1.9397 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 1.4711 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 1.4713 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 1.4262 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 1.4262 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7549 -0.0016 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.0016 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 1.8472 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -2.4257 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 1.4389 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8387 -2.8151 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 -2.2437 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7971 -2.2402 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 -3.3667 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0698 -1.8941 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3534 -0.1564 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 -1.0045 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 8 2 0 0 0 0
2 9 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 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone
4.2 InChl
InChI=1S/C21H20NO/c1-17-7-9-20(10-8-17)21(23)16-22-13-11-19(12-14-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/q+1
4.3 InChlKey
OCVSQFJPRLHORH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C[N+]2=CC=C(C=C2)CC3=CC=CC=C3
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
