3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
3.1481 3.2805 0.4533 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -1.6662 -1.1808 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 2.9985 1.4092 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 -0.8731 -1.3485 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -2.6648 -0.4344 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6845 -1.1137 0.8179 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -1.2607 -2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 -3.0526 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 1.2076 -1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -0.5836 2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 1.6815 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 -1.1977 -0.1228 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9658 -0.6915 -0.5878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 0.5931 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 -0.9885 0.8457 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 -1.7699 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -0.8645 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 -1.9131 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9258 0.2364 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 1.2413 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 1.2796 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 0.6389 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 0.6581 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.3550 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 -0.6550 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 0.9354 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 2.4346 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 0.2666 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 2.4788 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 3.0563 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 -2.0018 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 -1.3355 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 -2.7700 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 -1.3469 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 0.0991 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -0.6758 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5838 -2.4507 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0129 -2.4830 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 -0.9532 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 0.8825 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1003 0.5532 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8681 0.4085 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -1.0946 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 -0.2747 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 0.5428 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 3.9901 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -2.9486 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 -1.6531 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -2.1929 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 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 27 1 0 0 0 0
4 32 1 0 0 0 0
5 32 1 0 0 0 0
6 32 1 0 0 0 0
9 22 2 0 0 0 0
10 24 2 0 0 0 0
11 26 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 43 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 26 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 27 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
23 44 1 0 0 0 0
25 28 2 0 0 0 0
25 32 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
4.2 InChl
InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)
4.3 InChlKey
GNHDVXLWBQYPJE-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(N(C2=O)C)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
