3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-0.9506 1.8294 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 0.5489 1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -0.7282 -0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -0.5045 -0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7740 -1.8257 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 -0.4599 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -2.1324 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 -0.3479 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -2.0372 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 0.6624 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -0.3622 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 0.8315 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -1.5688 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 3.0228 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 0.8185 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 -1.5817 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.3880 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 4.2228 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 -1.8225 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 -2.6550 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 0.5161 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 -1.1950 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -3.1433 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 -1.4537 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1654 0.5721 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -1.1593 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 -2.8313 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -2.1941 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -0.6987 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 1.7855 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 -2.5055 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 3.0147 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 3.0705 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 1.7488 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 -2.5209 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 -0.3978 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9960 5.1546 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 4.2350 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 4.1796 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 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 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R)-3-benzylpiperidine-3-carboxylate
4.2 InChl
InChI=1S/C15H21NO2/c1-2-18-14(17)15(9-6-10-16-12-15)11-13-7-4-3-5-8-13/h3-5,7-8,16H,2,6,9-12H2,1H3/t15-/m1/s1
4.3 InChlKey
PSRCBRFNAHXZGZ-OAHLLOKOSA-N
4.4 Canonical SMILES
CCOC(=O)C1(CCCNC1)CC2=CC=CC=C2
4.5 lsomeric SMILES
CCOC(=O)[C@]1(CCCNC1)CC2=CC=CC=C2
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
