3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
2.9761 -3.2377 0.6507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 1.9385 0.5057 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 -3.2417 -0.4131 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8839 0.9612 -1.1585 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 1.5287 0.9321 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 2.7982 -0.6435 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 2.0158 1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 3.1527 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -0.4950 2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 1.0924 1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -1.9341 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 1.1206 -0.3094 N 0 0 2 0 0 0 0 0 0 0 0 0
2.8282 0.8359 0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 -0.4991 0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 1.2259 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 1.1899 -1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 0.0350 -2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8838 1.1456 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 -0.2302 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -1.0658 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0069 -1.1561 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -0.2411 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 -0.4195 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.4186 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 -2.5240 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 0.6398 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -1.0155 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -3.1552 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 0.7584 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -0.3221 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0326 1.5173 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 2.1389 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 0.1553 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 -0.9414 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 -0.0101 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4897 1.8960 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 1.3608 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3557 0.1699 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 -0.9736 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 -0.1780 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 -0.5803 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 0.9554 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 0.6568 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 -4.2218 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.0447 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2339 -0.7146 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 25 1 0 0 0 0
4 31 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
9 22 2 0 0 0 0
10 26 2 0 0 0 0
11 27 2 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 26 1 0 0 0 0
15 29 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
25 28 1 0 0 0 0
27 30 1 0 0 0 0
28 44 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide
4.2 InChl
InChI=1S/C16H15ClF4N4O5S/c1-7(2)24(3)31(29,30)23-14(27)8-4-11(10(18)5-9(8)17)25-13(26)6-12(16(19,20)21)22-15(25)28/h4-7H,1-3H3,(H,22,28)(H,23,27)
4.3 InChlKey
ASCZLNVIWHMJNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(NC2=O)C(F)(F)F
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
