3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-0.0669 2.0996 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 0.2110 0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 -1.2152 0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 0.0360 -0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0830 0.8348 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7939 -0.4399 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 0.8792 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 0.9670 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 -1.2426 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 0.0527 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 0.6654 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -1.5872 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 -0.8374 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 -0.4233 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -0.8155 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 1.0766 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 1.7924 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 -1.0714 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 0.4122 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 0.6791 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 2.0424 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -1.8003 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 -1.5770 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 0.6799 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 -0.8125 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 1.1769 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 1.0552 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -1.3221 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -2.6668 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.0344 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 -1.2079 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 0.4350 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 -1.0406 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -1.4994 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 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
4. 国际命名与标识
4.1 IUPAC Name
piperidin-1-yl(piperidin-3-yl)methanone
4.2 InChl
InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2
4.3 InChlKey
OSZRYTYCKGZYLB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C2CCCNC2
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
