3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
4.4850 1.0955 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -0.7184 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 0.5426 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.3303 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -0.9266 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 0.6834 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 -1.5042 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3930 -1.3104 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -0.5582 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 -0.9460 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 0.5155 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 -0.2482 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 1.2134 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 0.8314 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 0.6251 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 2.3631 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 1.4017 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 -1.0320 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -1.5009 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 1.3025 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 0.7688 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 -1.5389 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -2.5377 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -2.3576 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 -1.3315 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 2.0274 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 -1.7841 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 0.8145 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0282 -0.5451 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 2.0515 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 1.3743 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 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 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 14 2 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
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzylpiperidin-4-ol
4.2 InChl
InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
4.3 InChlKey
BPPZXJZYCOETDA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1O)CC2=CC=CC=C2
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
