3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
5.7507 0.8194 0.2811 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 2.7035 -0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 0.3264 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8981 -2.2478 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 2.2518 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -0.0809 1.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9592 -2.5402 0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 -3.5900 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 0.2269 -0.5858 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 0.2184 0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -0.7241 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -0.8491 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 0.5567 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2838 0.3104 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 1.2955 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 1.6978 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 1.5750 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 1.1721 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0824 0.1352 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 -1.8836 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -2.1299 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 -1.1288 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -0.1081 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 -1.2501 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 -3.1481 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 -3.2710 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 2.5756 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 2.3325 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0786 3.7178 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 3.5964 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 -2.5597 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 2.6948 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -1.8763 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -2.2760 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 -0.1934 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 -4.0379 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -4.2561 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 2.7175 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1105 2.2621 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 4.7022 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 4.4859 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 3.4840 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 0.8234 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -1.9812 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3778 -3.4257 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 44 1 0 0 0 0
7 31 1 0 0 0 0
7 45 1 0 0 0 0
8 31 2 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 21 2 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 27 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 23 1 0 0 0 0
18 28 2 0 0 0 0
19 22 2 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
21 26 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
24 31 1 0 0 0 0
25 26 2 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 29 1 0 0 0 0
27 38 1 0 0 0 0
28 30 1 0 0 0 0
28 39 1 0 0 0 0
29 30 2 0 0 0 0
29 40 1 0 0 0 0
30 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
4.3 InChlKey
MVQBFZXBLLMXGS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O)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
