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
2.6833 0.8375 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 1.0025 -0.2814 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1110 0.0466 0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2539 -0.8087 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 -1.4705 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -0.8296 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 0.3739 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 -0.4435 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 0.0092 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2251 2.1652 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -0.8826 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 0.6111 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -0.1760 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 -1.5779 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -1.9593 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 -2.2570 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 -1.5021 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -1.4687 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 -0.2786 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 1.1354 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0647 -0.9547 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3052 0.2219 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 0.6615 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 2.8948 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5526 2.6801 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 1.9092 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -1.5211 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -1.5190 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1488 -0.2726 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 0.2601 1.4360 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-[(2S)-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-IUCAKERBSA-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
