3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
2.3852 -0.4780 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 0.7613 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 -1.1216 0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -0.5237 -0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 -0.2234 0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7309 1.0319 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0411 0.0387 -0.3139 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1689 1.2868 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -1.4136 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 0.2854 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 -0.0208 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -0.0063 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -0.4541 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -0.6638 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 1.5015 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 -0.0256 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 0.9166 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 1.9033 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 -0.1864 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 1.5863 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 2.1278 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -1.7120 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 -2.2785 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 -1.9372 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 -1.1139 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 1.1360 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 0.5031 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 -0.5882 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 0.1503 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 -1.4948 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -0.3795 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -0.3937 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -1.7571 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 -0.3598 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 1.8269 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 2.0382 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7425 1.8613 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 7 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 12 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 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 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3S,6S)-6-methylpiperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C11H22N2O2/c1-8-5-6-9(7-12-8)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)/t8-,9-/m0/s1
4.3 InChlKey
NNMBHCRWGGSRBE-IUCAKERBSA-N
4.4 Canonical SMILES
CC1CCC(CN1)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H](CN1)NC(=O)OC(C)(C)C
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
