3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
1.7299 -0.7029 1.7894 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 2.7686 -1.5893 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 2.3350 0.0082 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 2.8569 0.4975 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.6393 2.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 0.1078 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -1.2935 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 -1.4262 -0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 0.3299 1.3985 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 0.9669 0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 2.1247 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 -0.2725 0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 0.8837 -0.6164 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 -0.9436 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 0.5028 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 -1.5757 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 0.7180 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 -1.6637 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -2.9279 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 2.1844 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 -3.0159 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 -3.6479 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 -0.1054 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0419 0.9382 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 2.0198 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -0.2223 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5996 3.2944 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7608 -2.5942 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 0.9098 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 1.1135 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 0.2333 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9316 0.2404 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 -1.1865 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -3.4480 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -3.5767 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -4.7006 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 1.3385 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 1.8985 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 4.1574 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7243 3.4115 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5876 3.2904 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 -2.6100 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -2.6806 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4026 -3.4623 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
7 23 2 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 37 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 38 1 0 0 0 0
11 24 1 0 0 0 0
11 25 2 0 0 0 0
12 24 2 0 0 0 0
12 26 1 0 0 0 0
13 25 1 0 0 0 0
13 26 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
25 27 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
4.2 InChl
InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
4.3 InChlKey
LTUNNEGNEKBSEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(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
