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
-6.2510 1.0103 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 2.5412 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 0.3650 -0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 -0.3635 0.6116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -0.5198 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 0.1817 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 1.2843 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 -1.1023 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -0.1800 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 1.1030 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.2836 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2564 1.5828 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3992 -0.6683 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 -0.7027 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 0.2157 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 0.3990 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -1.9874 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -1.0690 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -2.1705 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 1.3640 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 2.2961 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -1.9811 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 1.9670 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 -2.2868 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 2.3960 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3405 1.4452 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 1.8904 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3440 -0.2634 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 -1.1038 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6444 -1.4633 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 1.3963 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -2.8521 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 -1.2571 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1163 -3.1711 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8444 1.7914 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
4.2 InChl
InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)
4.3 InChlKey
JAMPLPMVLCTBSB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC(=C2)C(=O)O
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
