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
0.6808 2.1644 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 1.1549 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 -2.5164 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -0.1342 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5547 0.1151 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 -1.3024 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -1.1732 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -0.4006 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 -2.2818 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 1.1158 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 -0.5944 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 0.5036 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.8698 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 3.4218 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 0.3237 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 -2.0496 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 -0.9527 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3411 4.4757 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 0.8479 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 0.5471 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -1.5276 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -1.0180 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 -0.9775 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -1.5037 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 0.4174 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 -1.2881 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7171 -2.0334 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -3.2079 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6955 -3.2546 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 1.5010 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 -2.7379 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 3.6968 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7645 3.3411 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 1.1767 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -3.0441 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 -1.0932 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 5.4524 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 4.2052 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 4.5553 1.0746 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 (3S)-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-/m0/s1
4.3 InChlKey
PSRCBRFNAHXZGZ-HNNXBMFYSA-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
