3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.1231 0.9125 -2.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 0.7716 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -1.3528 -0.3846 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7963 -1.6665 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3113 -1.8922 0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0766 -3.1755 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.4102 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 -3.7831 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -1.0605 -1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 -1.5290 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -1.7362 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.4459 -1.6634 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0116 -0.0311 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 1.2457 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 0.4777 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 2.4261 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 0.7832 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 -0.2991 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 1.7037 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 3.1647 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 1.5216 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 2.7124 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 0.1764 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 2.1793 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6557 1.4155 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 -1.2265 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -1.4146 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 -3.3498 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -3.6952 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -3.9533 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 -3.7462 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -3.4215 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -4.8730 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -1.5500 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -1.2980 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -1.8786 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 -2.0327 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -2.8179 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -1.2711 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -1.3805 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 0.6563 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 0.4363 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 2.7872 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 -0.1194 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -1.2569 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 2.3054 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 4.0920 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 1.1733 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 3.2882 2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 -0.4159 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 3.1436 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5884 1.7862 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 10 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
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 24 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
4.2 InChl
InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
4.3 InChlKey
MXYUKLILVYORSK-HBMCJLEFSA-N
4.4 Canonical SMILES
CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
4.5 lsomeric SMILES
CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O
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
