3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.7249 -0.5823 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 -2.6616 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 -2.7497 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 1.3253 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5088 0.5978 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9775 2.2117 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9761 2.2134 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0831 0.3758 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 1.3539 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5067 -0.7746 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -0.7004 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 0.6938 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 -1.4346 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 -1.3829 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -1.0010 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -1.5128 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 -0.0038 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 0.3794 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -1.8780 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 0.5112 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 0.8763 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 -1.3811 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 0.7571 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 0.7599 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5313 1.2518 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5308 1.2548 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1832 1.5008 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9537 2.7088 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2181 3.0007 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8651 1.6159 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2170 3.0028 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9523 2.7102 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8622 1.6188 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0200 0.9468 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1075 -0.2626 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1059 -0.2620 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 2.4384 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3948 -1.3932 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 1.2998 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -2.5220 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 1.0968 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -2.9555 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 1.9527 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 -2.0811 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7337 0.5683 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7329 0.5732 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0394 1.4432 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0385 1.4485 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1987 1.8860 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C24H22N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16H,1-3H3
4.3 InChlKey
XZCJVWCMJYNSQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C4=CC=CC=C4
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
