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
-1.5971 -0.5784 -0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 1.6013 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 1.0855 -0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -0.6728 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 0.2475 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7383 1.6904 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 0.0931 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 2.6763 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 2.4791 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 0.7698 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 -2.0276 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -0.9857 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 -2.9935 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -0.5174 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 -2.5096 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -0.3581 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 0.0385 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 1.8121 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 1.9326 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 -0.9136 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 0.2676 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 3.7039 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 2.5283 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 2.7285 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 3.1475 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 -0.3807 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 -2.3929 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 -2.0655 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 -3.0154 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -2.7139 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 -4.0077 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 -0.7276 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 0.5480 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 -1.0393 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 -2.9000 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -2.8502 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -2.9612 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8172 -0.8681 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -0.4424 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 0.6977 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 7 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 26 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 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 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 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 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-(ethylamino)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C12H24N2O2/c1-5-13-10-7-6-8-14(9-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3
4.3 InChlKey
APWWQUZRVODKQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1CCCN(C1)C(=O)OC(C)(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
