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
-4.9667 0.1649 0.0262 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 1.8589 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2143 1.7805 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -0.3181 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -0.3913 1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2938 1.2701 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 2.6651 -0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 -3.2838 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -0.5122 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -0.3478 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8258 0.5947 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 -1.8002 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -0.2452 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -0.2926 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -0.0324 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 0.4136 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -1.9814 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -0.0876 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 -0.1350 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -0.8745 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 1.5541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 -2.6678 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -0.2846 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 -0.3691 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 -0.0029 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -0.0868 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -1.0354 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 -4.0868 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -3.4160 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 2.5210 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 2.0609 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 2.0431 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 31 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 21 2 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 19 2 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-2-hydroxy-3-(4-sulfophenyl)benzoic acid
4.2 InChl
InChI=1S/C13H11NO6S/c14-8-5-10(12(15)11(6-8)13(16)17)7-1-3-9(4-2-7)21(18,19)20/h1-6,15H,14H2,(H,16,17)(H,18,19,20)
4.3 InChlKey
JFHCLENXDPFHHY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=CC(=C2)N)C(=O)O)O)S(=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
