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
-1.2587 -0.9087 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 1.1570 0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 0.2324 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9687 0.6391 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -1.0233 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4880 0.4264 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 0.9853 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -2.3706 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 0.8624 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 1.5128 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -0.1566 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 0.1232 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 1.2887 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 1.8074 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -2.9596 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 -2.3324 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 -2.8947 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 0.3806 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 1.9458 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 0.6056 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 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
4-ethyl-2,5-dimethyl-1,3-oxazole
4.2 InChl
InChI=1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
4.3 InChlKey
YZZBROGKUWYQOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(OC(=N1)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