3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-0.4310 -1.0797 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 0.9714 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 -0.1777 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -0.6985 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 1.0654 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 -0.3145 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 -1.0983 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 2.3626 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8005 -1.0307 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 0.0551 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -1.5712 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -1.8781 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 -1.4806 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -0.2390 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 3.1629 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 2.6176 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 2.3373 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 -1.5445 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -0.3362 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -1.7735 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-2,4-dimethyl-1,3-oxazole
4.2 InChl
InChI=1S/C7H11NO/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3
4.3 InChlKey
XOOCKFZHDAFKNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N=C(O1)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