3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.2465 2.7950 -0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 1.7211 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 0.0751 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 -0.0502 0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 -0.3487 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 0.1632 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 0.5448 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 1.5536 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -1.7391 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 1.9233 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 -0.7302 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 2.4268 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 -2.6122 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -2.1087 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 -0.5202 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.3759 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -1.8925 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -0.1040 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 -2.3722 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7295 -1.4781 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 2.3772 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 1.9693 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -2.1747 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -0.3590 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 3.4982 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -3.6855 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 -2.7890 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -2.5974 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 0.5867 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8678 -3.4421 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7304 -1.8517 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 3.7051 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 2.2750 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 1.9714 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 3.4395 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-methoxyphenyl)diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C17H14N2O2/c1-21-16-9-5-4-8-14(16)18-19-17-13-7-3-2-6-12(13)10-11-15(17)20/h2-11,20H,1H3
4.3 InChlKey
ALLOLPOYFRLCCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)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
