3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.9630 -1.6847 0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -0.6529 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -2.5249 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -2.8873 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9038 -0.2951 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 1.4885 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 0.4494 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 0.1099 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 1.0796 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2124 -0.7781 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -1.2179 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 1.9713 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 0.1136 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 0.6083 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 0.6072 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1953 2.4426 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -1.7633 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7167 0.9256 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 0.9246 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3963 1.0838 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7422 0.5502 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 0.5515 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 1.4934 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 -1.8455 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 -0.2747 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 0.4871 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 0.4851 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 2.0143 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 3.3672 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4763 2.6920 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 1.0493 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2472 1.0476 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 1.3307 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 11 2 0 0 0 0
4 17 2 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 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
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-18-16(19-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
4.3 InChlKey
FAQJOZMUTLORRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=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
