3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-2.5180 -2.5048 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 -1.5150 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 0.7013 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 0.0150 0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 0.1527 -0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 0.8927 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 -0.1219 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 0.5638 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 1.0158 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 0.2903 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 -1.3829 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 -0.3680 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 -0.7027 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 1.6935 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 -1.5058 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -0.8398 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 1.5563 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7676 2.1090 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 -0.3068 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0877 0.2571 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 1.9980 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5461 -0.4772 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -1.6224 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 2.6867 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 -2.4818 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 -1.8298 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 2.4415 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2298 2.9701 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6558 1.9594 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0907 2.3495 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 1.6571 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3565 0.9204 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8163 -0.5565 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1101 0.8162 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 -3.2826 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
3 31 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 21 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 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
N-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]acetamide
4.2 InChl
InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)
4.3 InChlKey
PXOZAFXVEWKXED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C
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
