3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.0000 2.4865 0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 1.4996 -1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 -2.8431 -1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 0.9967 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4059 -0.1623 0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 -1.4632 0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 0.7838 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9628 0.4136 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 -0.4456 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 -0.7039 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 -1.8930 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 1.6124 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -2.0060 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 -1.5477 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -0.4452 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 -2.2251 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 -0.0506 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 3.3437 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -0.7123 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 -1.8050 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 0.9196 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 4.2473 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 1.4088 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 0.0764 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 1.2916 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 -0.9167 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -0.1540 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -0.3353 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -1.0296 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -2.6536 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 -2.3559 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 0.0841 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -3.0832 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 3.9498 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 2.7374 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 -2.3232 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 0.7854 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 1.8640 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 4.9197 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3401 3.6541 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 4.8462 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R)-1-(1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylate
4.2 InChl
InChI=1S/C16H19NO5/c1-2-20-16(19)12-4-3-7-17(9-12)15(18)11-5-6-13-14(8-11)22-10-21-13/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m1/s1
4.3 InChlKey
WQMMGFPUYAOLSN-GFCCVEGCSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1CCCN(C1)C(=O)C2=CC3=C(C=C2)OCO3
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
