3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-3.7059 -1.4862 0.2395 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 -0.4808 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 -2.5919 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 -1.4261 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 1.4459 1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -0.0111 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -1.8623 -0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 -1.3091 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 -1.3499 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -1.4325 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 -0.1637 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 -2.3352 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -1.9334 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -0.8077 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 -1.9747 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -0.8490 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 1.2424 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 -3.7898 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 1.8461 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 2.0041 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 1.2678 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5386 2.4029 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 3.2116 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 3.3696 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 3.9733 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 3.0397 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -2.3562 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 -0.3547 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -2.4266 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -0.4196 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 -0.0660 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 -4.0899 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -4.3495 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -4.0932 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 1.2701 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 1.5494 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 2.0407 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 3.1426 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 3.6817 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 3.9627 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 5.0365 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 3.4164 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 2.3147 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 3.8766 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
5 21 2 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(3-methyl-5-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
4.2 InChl
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)20-25-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
4.3 InChlKey
CEZXROHGMRAILC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C)C3=CC=CC=C3
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
