3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-3.2945 -2.4509 0.5365 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 -1.5519 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 1.1646 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -0.3561 -1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -3.4714 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -3.7649 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -1.3131 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 1.4596 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -2.1742 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 -1.7545 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -0.0390 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 -0.6559 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 0.3522 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 0.0976 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -0.9218 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 0.7936 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 2.2248 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 1.8936 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 -2.6152 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 3.4966 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 3.1653 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 3.9669 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 2.4543 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 -2.7432 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 0.3306 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 -0.4077 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -0.3776 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 -1.2708 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 1.7700 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 1.8896 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 1.2772 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 4.1225 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 3.5304 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 4.9570 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 2.3827 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 3.0620 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 2.9647 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
4.2 InChl
InChI=1S/C17H14N2O3S/c1-21-14-9-7-13(8-10-14)16-18-19-17(22-16)23-11-15(20)12-5-3-2-4-6-12/h2-10H,11H2,1H3
4.3 InChlKey
OZHHJZMKOWPQKG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)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
