3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.0028 -0.0376 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 -2.1649 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -2.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1769 1.4421 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1805 1.4394 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -0.3053 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3517 -0.3078 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -0.9058 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 -0.9035 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 1.0833 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 1.0841 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 -1.1136 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 -1.1136 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 0.8555 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8973 0.8540 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 1.6637 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 1.6633 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 -0.5331 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 -0.5345 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 1.7457 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 1.7481 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -2.1980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 2.7471 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 2.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 -1.1735 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 -1.1757 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 2.4489 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0014 0.8565 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 2.4460 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0044 0.8529 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 19 2 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline
4.2 InChl
InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2
4.3 InChlKey
MJZXFMSIHMJQBW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)N)N
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
