3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
5.7906 0.8039 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 0.8036 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 -2.6815 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 -2.6817 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -1.8956 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6243 -1.8958 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 0.7810 -0.5514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 0.7811 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 0.7812 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 0.7812 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -0.4259 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -0.4261 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -0.4265 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 -0.4266 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 0.7823 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4413 0.7821 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 1.9895 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 1.9894 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 1.9900 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 1.9898 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 -1.6977 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 -1.6979 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -1.3572 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -1.3563 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 2.9357 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8398 2.9348 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 2.9389 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 2.9346 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0907 1.7280 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1361 -0.0973 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -3.5341 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -3.5342 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)
4.3 InChlKey
QQBDLJCYGRGAKP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=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
