3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
3.4058 -1.6092 0.0480 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -0.7780 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 -2.3457 -1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 -2.2697 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -1.5744 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 0.7019 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7239 2.4699 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7484 0.7580 -0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 -1.1415 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6513 -0.3590 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6066 1.6026 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 0.1590 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 0.0833 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 -0.5561 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 -1.4926 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1150 1.1465 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 1.0710 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 -0.5051 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -1.3591 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 0.8325 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 0.6155 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 -0.7732 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6602 2.6577 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 1.4184 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7277 1.2471 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 -0.1768 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -0.3106 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -2.0899 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 -2.1456 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 1.5528 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 1.4182 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 -2.1590 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 -2.4426 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 1.5188 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6531 2.1977 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5739 3.2740 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5713 3.3321 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 2.5026 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2033 -1.0415 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6112 2.8878 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 18 2 0 0 0 0
7 25 1 0 0 0 0
7 40 1 0 0 0 0
8 25 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
4.2 InChl
InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)
4.3 InChlKey
HWNUSGNZBAISFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)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
