3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-2.5595 -0.4005 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -2.1432 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 1.1106 -1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 0.6679 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 1.8921 1.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 0.1968 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 0.9696 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -0.7546 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 1.6348 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -0.0522 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -0.6221 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -1.4297 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 1.1475 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 0.5081 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.6223 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 0.6980 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 -1.1362 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 -1.6647 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 0.2715 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 1.7323 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 -1.2080 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -1.5724 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 2.4362 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 2.0919 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -0.7903 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 0.6827 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1122 0.0338 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 -1.3003 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5754 -2.1780 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6812 -0.8049 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7751 0.5183 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 1.4078 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.2077 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0753 -1.5915 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 -1.8988 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -0.3667 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 -1.8888 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 -2.5977 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -1.3184 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7038 -2.6563 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 13 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 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
tert-butyl 4-cyano-4-(2-hydroxyethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-7-4-13(10-14,5-8-15)6-9-16/h16H,4-9H2,1-3H3
4.3 InChlKey
VZWZPSMKXRKYMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CCO)C#N
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
