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
4.2961 0.9020 0.6048 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 -1.3677 0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.0167 -0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 2.1572 1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5458 0.8485 -0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 0.0418 -1.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.6097 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 -0.7479 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 0.4048 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -1.6052 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 -0.3708 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 0.0835 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 -2.6523 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -0.4969 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 1.1030 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 -0.1197 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 -0.0578 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6411 1.5423 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3484 0.9617 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -1.5875 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 -0.3075 -2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 0.4663 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 1.3969 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 -3.4899 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -3.0447 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 -2.2545 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 -1.2934 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 1.5702 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 0.3423 2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 -0.1817 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 -1.1101 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 -0.5094 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 2.3361 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3524 1.3037 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 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
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate
4.2 InChl
InChI=1S/C13H15NO4S/c1-10-12(8-9-17-19(2,15)16)14-13(18-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
4.3 InChlKey
SIRKPSSXHXSLMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOS(=O)(=O)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
