3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
1.7056 0.0738 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 -2.6952 -0.8489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -0.9610 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 1.3164 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 -0.4922 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 1.8596 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 0.8188 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -0.4070 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -1.6662 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -1.4200 -0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8290 -0.3613 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1705 0.3933 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 -0.1810 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 1.3657 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 0.7914 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 1.5648 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 -1.8689 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 -1.2426 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 1.1559 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 2.0804 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -0.3585 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -1.2606 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 2.7594 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 2.1584 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 0.6458 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9585 1.1895 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 0.3816 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -0.6506 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 -2.5009 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 -2.0344 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 -1.0905 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 -3.3781 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -2.5718 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 0.2445 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -0.7750 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 1.9674 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 0.9424 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 2.3207 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-3-piperidin-1-ylpropan-1-amine
4.2 InChl
InChI=1S/C14H22N2/c15-14(13-7-3-1-4-8-13)9-12-16-10-5-2-6-11-16/h1,3-4,7-8,14H,2,5-6,9-12,15H2
4.3 InChlKey
AQRWYAQXDIBCCU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)CCC(C2=CC=CC=C2)N
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
