3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.9708 -2.4718 0.4601 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -1.1764 1.0260 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 2.5826 0.5820 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -2.4384 1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -3.1870 0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 2.5243 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 1.3582 0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6694 -1.5494 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 3.7229 0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 -3.4317 0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -3.0534 -0.9308 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 1.4982 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -0.8290 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 0.1439 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 0.1856 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 1.4054 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -0.2418 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 1.7962 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 -0.5309 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 2.5357 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 0.7817 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 -2.1372 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3304 2.5574 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 0.6072 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 3.6975 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1618 -4.3497 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -0.0612 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 3.4578 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2408 -1.3060 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 2.8147 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 1.0135 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 1.2829 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -0.0047 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 1.2058 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 4.6509 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -3.8116 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 -3.2227 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 -3.7342 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -4.4825 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -5.3260 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -3.9729 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
8 22 2 0 0 0 0
9 20 2 0 0 0 0
9 25 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 27 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
21 31 1 0 0 0 0
23 25 2 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C15H15FN6O2S2/c1-8-13(25-15(18-2)20-8)12-11(16)7-19-14(22-12)21-9-4-3-5-10(6-9)26(17,23)24/h3-7H,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
4.3 InChlKey
GAIOPWBQKZMUNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC)C2=NC(=NC=C2F)NC3=CC(=CC=C3)S(=O)(=O)N
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
