3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.7533 -0.9606 -2.3122 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.5899 -3.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 -0.2451 -3.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -1.6228 1.6658 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7013 -3.6008 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 3.3302 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 4.1306 1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -2.1213 -1.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -2.3647 1.5095 N 0 3 0 0 0 0 0 0 0 0 0 0
5.5774 -0.3395 -0.6991 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 -1.6637 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -0.6380 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -0.7579 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 -1.0911 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -1.7836 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 -1.3307 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 0.1693 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -0.0474 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 -0.2828 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 1.2584 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 -0.0301 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 2.1479 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 1.3187 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -0.8262 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 0.8597 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 1.9485 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 1.8567 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 0.9928 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 3.2834 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 -1.0147 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -2.9276 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 -1.4252 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 -0.4567 3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 0.7939 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 -0.8163 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 1.3978 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -0.8757 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 1.9765 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -1.8993 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 0.7029 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0233 2.6296 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 2.9187 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6097 1.3626 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 4.0981 0.4756 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 8 1 0 0 0 0
1 17 1 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 29 1 0 0 0 0
6 44 1 0 0 0 0
7 29 2 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
10 24 1 0 0 0 0
10 28 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
23 27 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-methyl-2-nitro-5-pyridin-3-ylphenyl)sulfamoyl]benzoic acid
4.2 InChl
InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)
4.3 InChlKey
QUQGQIASFYWKAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2=CN=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O)[N+](=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
