3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-3.9350 0.4706 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 0.5866 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 -0.2065 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 1.0393 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 -0.6138 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 0.8314 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -0.7560 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 -0.0152 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 -1.0873 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 1.2563 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 -0.8877 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -2.4575 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 1.4559 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 0.3838 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 -1.0029 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 1.9235 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 1.2778 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -1.5584 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 0.1384 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 0.0564 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 1.7536 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 -0.9827 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 -1.5996 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 1.2307 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 2.1193 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 -1.7205 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 -2.4850 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 -2.7990 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -3.1921 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 2.4498 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 1.5088 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1150 -0.1894 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-4-piperidin-4-ylaniline
4.2 InChl
InChI=1S/C12H18N2/c1-9-8-11(13)2-3-12(9)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7,13H2,1H3
4.3 InChlKey
MZVDHNXZVIGXLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N)C2CCNCC2
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
