3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-2.2887 0.3831 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 -1.9680 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 -1.5584 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 0.4897 -0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 0.4663 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3418 2.0026 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -0.0958 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 2.5576 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 1.9544 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 -0.0844 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 -1.5262 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -0.3298 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -0.3852 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -1.2161 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 0.5963 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -1.2862 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 0.1688 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 2.3523 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 2.3997 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 0.1424 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 -1.1850 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 2.3294 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 3.6484 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 2.3248 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 2.2598 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4986 0.5116 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 0.0013 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -1.6170 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -2.1864 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 -0.6172 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 -2.1083 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 -1.5810 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 1.2273 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 1.2753 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 0.0811 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -0.7310 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 -1.6750 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 -2.1658 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2592 -2.8891 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 9 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 10 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
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 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 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14/h10,14H,4-9H2,1-3H3/t10-/m1/s1
4.3 InChlKey
DXABICKZWDHPIP-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)CCO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](C1)CCO
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
