3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-1.0988 -3.6198 2.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 0.8414 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 1.2293 -1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -1.0812 0.2323 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7663 -1.3144 -0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5756 -0.5737 -0.5098 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4338 -2.1880 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9643 -1.4596 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -1.6847 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 0.0177 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 -2.2625 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -0.3220 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 0.8841 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 2.2217 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 -2.4566 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 0.6710 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 3.0896 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 4.4064 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 1.7627 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 1.8385 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -1.8371 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 0.4031 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 -3.2194 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -2.2340 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 -1.0121 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -2.4312 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -2.4091 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -0.7492 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -0.1845 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 0.5700 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -2.1587 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1964 -3.1739 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 -1.2491 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.1094 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 0.3591 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 1.0938 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 2.7569 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 2.0418 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -1.6004 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 -2.6139 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 2.5534 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 3.2946 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -3.7071 3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 4.9828 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 5.0117 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 4.2364 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 2.7525 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 1.4175 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6808 2.5357 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 0.8520 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4925 2.1650 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[(2R,6S)-1-(2-hydroxyethyl)-6-pentylpiperidin-2-yl]acetate
4.2 InChl
InChI=1S/C16H31NO3/c1-3-5-6-8-14-9-7-10-15(17(14)11-12-18)13-16(19)20-4-2/h14-15,18H,3-13H2,1-2H3/t14-,15+/m0/s1
4.3 InChlKey
LZVKTFBVQZAGOC-LSDHHAIUSA-N
4.4 Canonical SMILES
CCCCC[C@H]1CCC[C@@H](N1CCO)CC(=O)OCC
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
