3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-2.2099 -0.4886 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 1.5818 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -0.3153 -0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7655 0.2196 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -0.0596 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5788 -1.5818 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 0.4289 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -2.3048 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 0.6609 -0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1579 -1.7727 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 2.1729 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 0.3599 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 0.1259 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 1.0664 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -0.9884 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 0.8951 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 0.1596 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9591 -1.8418 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 -1.9614 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 0.2818 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 1.4940 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 -2.1646 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -3.3811 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 0.4293 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -2.2667 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 -1.9976 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 2.6792 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 2.5761 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 2.4636 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.7723 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -0.7425 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 1.3231 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 0.5951 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 2.0221 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5067 -0.5952 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 -1.5718 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -1.6921 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 0.2969 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 1.8484 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3468 1.1406 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 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 27 1 0 0 0 0
11 28 1 0 0 0 0
11 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 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(1-aminoethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C12H24N2O2/c1-9(13)10-6-5-7-14(8-10)11(15)16-12(2,3)4/h9-10H,5-8,13H2,1-4H3
4.3 InChlKey
SQEURGTUFUERHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1CCCN(C1)C(=O)OC(C)(C)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
