3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.3432 -0.2228 -1.8284 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -1.3172 -2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 0.8360 -2.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 1.7238 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -1.4248 -0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 -2.5332 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 2.0538 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 2.1434 0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 0.4929 -1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -2.2190 -0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 0.6555 -0.8007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 -0.9579 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 1.3738 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 -0.8783 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 -0.1323 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 1.3264 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 -0.7702 2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 -2.1487 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 -2.8208 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 1.6608 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 3.5903 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 -0.2093 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 0.3397 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 -1.2232 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 1.0369 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 -0.2572 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -3.4858 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 3.3674 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -0.2147 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 1.5191 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6982 -2.6801 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 -3.8963 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 2.0701 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 0.5736 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 2.0221 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 3.8806 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 4.0129 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 3.9835 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 1.6441 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -0.4990 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 -4.4747 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -3.5016 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5851 -3.2890 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 3.6597 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 3.4478 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0408 4.0590 0.3152 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 14 1 0 0 0 0
4 16 2 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 23 1 0 0 0 0
12 24 2 0 0 0 0
13 23 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 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
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
4.3 InChlKey
RTCOGUMHFFWOJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)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
