3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
1.9827 -0.4792 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 0.7504 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -1.0477 -0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -0.4922 0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -0.1789 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1156 1.0948 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 1.3577 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -1.3558 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4270 0.1280 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -0.0487 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 -0.0014 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 1.4755 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -0.6821 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -0.5204 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 0.0009 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.9544 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 0.9966 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 2.2081 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 1.6363 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 -2.2339 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -1.6365 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 -0.0738 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 0.3292 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 -1.8485 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -1.0706 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 1.8197 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 1.9991 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 1.8319 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 -1.7753 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 -0.3827 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 -0.3986 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 -1.5655 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 0.0607 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 -0.4508 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 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 13 1 0 0 0 0
10 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3R)-piperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m1/s1
4.3 InChlKey
WUOQXNWMYLFAHT-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCCNC1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCNC1
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
