3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
-0.3834 2.3268 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 -0.0336 -0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0872 -1.1637 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 -0.1273 -0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2804 -1.4101 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -0.4318 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 1.0014 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.2005 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 -0.3827 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 0.7126 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 -1.6921 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 0.2351 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 -0.8752 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -2.0976 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 0.1815 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9351 -1.7935 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -2.1898 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 -0.6487 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 1.9386 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 0.7944 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 -0.7006 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -1.1656 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 0.5240 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 1.0382 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 0.3989 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 1.5781 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -1.6052 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 -1.8757 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 -2.5839 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 11 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
9 21 1 0 0 0 0
9 22 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
5-methyl-2-propan-2-ylcyclohexan-1-one
4.2 InChl
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
4.3 InChlKey
NFLGAXVYCFJBMK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(C(=O)C1)C(C)C
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
