3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
3.1542 -0.9354 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 0.9992 0.2773 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.1119 0.0479 -0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2798 -0.7789 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -1.4383 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 -0.8557 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 0.3733 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -0.4155 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -0.0464 0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1788 2.1813 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 0.8685 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 0.6092 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -1.5474 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -0.1273 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -2.2418 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 -1.9051 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 -1.4816 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -1.5663 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 1.1325 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 -0.2994 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 0.2690 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -0.9273 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 0.5425 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 2.9062 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 1.9493 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 2.6919 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.3050 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 1.6811 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 1.3248 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -0.3963 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 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 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2R)-1-methylpiperidin-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C9H19NO/c1-8(11)7-9-5-3-4-6-10(9)2/h8-9,11H,3-7H2,1-2H3/t8-,9+/m0/s1
4.3 InChlKey
JOHKCJPJMSCFBX-DTWKUNHWSA-N
4.4 Canonical SMILES
CC(CC1CCCCN1C)O
4.5 lsomeric SMILES
C[C@@H](C[C@H]1CCCCN1C)O
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
