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
2.1667 -0.5462 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 1.6873 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.4159 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 -0.3564 0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 -0.0578 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 1.2618 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -1.2046 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 1.5480 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -0.8753 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 0.6071 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8531 0.7568 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -1.5894 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -0.4345 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 0.5515 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -1.8219 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 0.0577 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 0.0531 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7595 2.1191 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 1.2185 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 -1.3930 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 -2.1379 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 2.4585 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 1.7146 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -0.7982 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 -1.6821 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 0.4738 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 1.0722 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 1.6178 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 -1.7422 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 -2.4757 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -1.5796 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 0.4554 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 1.6035 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 0.3587 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -1.8182 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -2.5420 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -2.1979 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 1.1285 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -0.4685 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 -0.1238 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 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 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 26 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
12 31 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 4-(dimethylamino)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-10(7-9-14)13(4)5/h10H,6-9H2,1-5H3
4.3 InChlKey
DOMCYLWSTZEWTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N(C)C
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
