3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.3002 -1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 1.2913 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 0.5073 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -0.8198 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 0.2652 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -0.2927 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -0.5707 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 -1.8778 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -0.5677 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 1.0270 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -1.3436 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 -3.1787 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 0.2451 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 1.2960 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -1.0748 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 1.8409 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7613 3.3518 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9117 1.8790 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 1.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0515 -2.3848 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 -3.2834 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 -4.0050 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 -3.2829 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 2.3434 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 -1.8972 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 1.5016 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3891 1.5019 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 3.7035 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 3.7038 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 3.8056 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 2.3918 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 2.3925 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 1.9020 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate
4.2 InChl
InChI=1S/C14H15NO4/c1-4-18-14(16)12-9(2)19-13(15-12)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3
4.3 InChlKey
DAFRLXQGMZPMLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC(=N1)C2=CC=C(C=C2)OC)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
