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
0.6818 2.1642 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 1.1550 -1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -2.5170 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -0.1346 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5547 0.1141 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -1.3027 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -1.1745 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -0.4006 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -2.2830 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 1.1157 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -0.5938 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 0.5043 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -1.8689 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 3.4218 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4005 0.3247 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -2.0486 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8539 -0.9517 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 4.4756 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5683 0.8469 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 0.5459 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -1.5274 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -1.0186 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -0.9793 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -1.5048 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 0.4173 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 -1.2882 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -2.0348 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 -3.2093 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 -3.2552 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 1.5017 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -2.7372 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 3.6966 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 3.3416 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 1.1778 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 -3.0430 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 -1.0920 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 5.4525 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 4.2054 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 4.5548 1.0747 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 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
4.3 InChlKey
PSRCBRFNAHXZGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1(CCCNC1)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
