3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.1842 -2.4010 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.0163 0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9695 1.0935 -0.2427 O 0 5 0 0 0 0 0 0 0 0 0 0
5.9689 -1.1017 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -0.0026 -0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 -0.0052 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 -0.0041 -0.1602 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.8533 1.2026 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -0.0031 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 1.1978 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -1.2134 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 -0.0126 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 -1.2182 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 2.5118 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -0.0050 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -0.0041 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 1.2032 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -1.2129 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 1.2036 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -1.2123 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 2.1318 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7564 -2.1649 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 2.6703 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 2.5479 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.3518 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 2.1484 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -2.1584 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 2.1638 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 -2.1723 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 -2.2140 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 -0.9373 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C13H11N3O4/c1-8-6-11(17)7-12(18)13(8)15-14-9-2-4-10(5-3-9)16(19)20/h2-7,17-18H,1H3
4.3 InChlKey
XDOOUKIUNUWEFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])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
