3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
1.8903 1.5508 0.8174 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 0.6436 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 2.8535 0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 -2.6730 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -0.4829 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 -1.8075 1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6333 1.1602 -0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1969 -2.9017 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 1.7522 0.5833 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 1.1902 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 1.1922 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 -0.8727 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 0.7023 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 0.4284 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 -0.7514 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6340 1.3776 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 -0.9831 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 1.1457 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5175 -0.0344 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 0.6944 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -1.7590 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 0.4633 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 0.4673 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 -1.5341 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 -0.9111 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5517 2.5791 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -3.4898 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 1.3525 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 -0.2169 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 2.3014 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 2.7142 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0583 -1.8990 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6848 1.8843 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5885 -0.2148 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 2.1994 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3973 -1.4677 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 -3.3459 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 2.9759 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5608 2.9810 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 2.9040 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 -4.5759 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -3.1777 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -3.2498 0.9055 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 9 1 0 0 0 0
1 13 1 0 0 0 0
4 21 1 0 0 0 0
4 37 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
10 35 1 0 0 0 0
11 22 1 0 0 0 0
11 23 2 0 0 0 0
12 22 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 36 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid
4.2 InChl
InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
4.3 InChlKey
PPWBRCCBKOWDNB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)O)OC
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
