3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.0541 1.2926 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -2.6219 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 1.5974 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 -2.7601 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 2.7066 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 3.2892 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 2.9575 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 3.2886 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 -0.6043 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 0.8788 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 -1.5104 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 -1.3022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -1.2707 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -0.9796 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -1.1547 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 -1.1556 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 -0.9221 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 -0.9230 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 2.6887 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 4.3101 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 3.3639 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 2.4980 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 2.4997 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 4.0266 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 3.3476 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 4.3144 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 2.6950 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -0.3958 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 -0.3963 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -1.8851 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 -1.2411 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -1.2427 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 -0.8300 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 -0.8317 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 -0.6243 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
4.2 InChl
InChI=1S/C15H17NO3/c1-10-12(14(17)18-15(2,3)4)13(16-19-10)11-8-6-5-7-9-11/h5-9H,1-4H3
4.3 InChlKey
NKPHWOZLEFNJGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OC(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
