3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 26 0 0 0 0 0 0 0999 V2000
3.4059 0.3746 1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 0.4799 -0.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -0.3489 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 -0.3012 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -1.4345 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 1.0709 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 0.1601 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -1.2064 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 1.2863 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 0.0479 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -0.1286 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -0.4473 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -1.5158 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -2.3939 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3761 1.8731 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 1.1559 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.1813 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -1.3001 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 -1.9938 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 2.2475 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 1.3659 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -0.6409 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 1.2409 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 0.3078 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -1.1941 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 0.3733 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-hydroxycyclohexyl)acetamide
4.2 InChl
InChI=1S/C8H15NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7-8,11H,2-5H2,1H3,(H,9,10)
4.3 InChlKey
HWAFCRWGGRVEQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC(CC1)O
4.5 lsomeric SMILES
-
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
