3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-3.8820 0.4862 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -0.4772 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 0.0870 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 0.1028 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -0.1087 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -0.0939 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 -0.2591 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -1.3545 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 1.0363 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 -1.1540 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 1.2369 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 0.1417 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 0.3566 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -1.5609 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -0.4086 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 1.1569 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 1.1742 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -0.3816 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7631 0.3576 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 -1.1757 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 -1.1603 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.3829 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 1.4897 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 -2.3699 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 1.9037 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 -2.0153 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 2.2511 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -0.4584 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 0.4121 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 1.2840 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylphenyl)piperidine
4.2 InChl
InChI=1S/C12H17N/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3
4.3 InChlKey
UWILYNPREMNRTF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)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
