3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
7.5576 -1.9951 1.0920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 0.5902 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 0.7806 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 0.6373 1.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 1.5818 1.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 2.0149 -1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 1.5871 -1.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6961 -0.4267 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -0.3519 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 0.5776 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 1.6525 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 0.1802 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -1.4655 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 1.5177 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 0.8707 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9028 -1.3396 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -2.4392 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 -2.3758 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -0.5317 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9503 0.2128 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 -1.2030 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -0.4586 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 1.5503 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 -1.1666 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 1.6195 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 2.6208 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -1.5282 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9132 -1.3128 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -3.2431 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2919 -3.1319 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -0.5838 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.7582 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 -1.7507 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9860 -0.4214 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 2.3446 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 23 2 0 0 0 0
5 10 2 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 16 2 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 24 2 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)-5-(quinazolin-4-yloxymethyl)-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C17H11ClN4O2/c18-12-7-5-11(6-8-12)16-22-21-15(24-16)9-23-17-13-3-1-2-4-14(13)19-10-20-17/h1-8,10H,9H2
4.3 InChlKey
OURQZXKGVBMXLD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NC=N2)OCC3=NN=C(O3)C4=CC=C(C=C4)Cl
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
