3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
1.3704 -0.1248 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 3.5959 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 -1.3110 1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -0.5793 0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 0.2973 -0.8421 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5388 -0.3435 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 -0.8713 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -1.8236 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 -1.1593 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 1.6886 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -0.7217 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 2.3204 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 -0.2208 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 -1.6982 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 0.4964 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 0.4548 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 0.4256 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 -1.1856 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 0.3679 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -1.3946 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 -0.0399 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 -0.3477 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -1.8899 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 -2.1617 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 -2.7136 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.6494 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 2.3374 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 1.7483 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 2.4548 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -1.8104 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -2.2497 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -2.2144 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 1.5446 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 0.0428 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 0.4679 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -0.1271 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 1.4208 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2461 0.6390 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 4.1392 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10,14H,4-9H2,1-3H3/t10-/m0/s1
4.3 InChlKey
LTVQOFUGXMVESU-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCCC1CCO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCCC[C@H]1CCO
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
