3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
1.5186 -2.4524 -0.2907 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 -3.2386 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -2.6793 -1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 3.2112 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 1.9255 0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 1.2713 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 -2.5345 0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -0.7527 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 -1.6057 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 0.1759 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -0.3868 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 -1.5703 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 -0.7346 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 1.5155 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 0.9529 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 1.9039 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 0.2071 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -0.6638 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 0.1718 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 1.1532 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 4.1305 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 -2.7705 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 -0.1056 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 -1.1103 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 -2.2562 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 -0.7523 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 2.2012 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 1.2501 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 -0.6559 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 0.8324 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 3.9074 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 5.1228 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 4.1846 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 2.5594 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 19 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-methoxyphenyl)sulfonylamino]benzoic acid
4.2 InChl
InChI=1S/C14H13NO5S/c1-20-12-6-8-13(9-7-12)21(18,19)15-11-4-2-10(3-5-11)14(16)17/h2-9,15H,1H3,(H,16,17)
4.3 InChlKey
MSMKGVOKGQWPCH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)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
