3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-3.0892 -3.3704 -0.2317 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 1.6265 1.0801 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -2.9996 -1.2729 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 0.9893 0.5596 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 1.9217 -1.3011 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 2.8245 0.6118 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 3.0086 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 1.2698 2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -1.1343 1.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 1.3606 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 -2.1772 1.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6150 1.0429 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 -0.4868 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 0.6711 0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 1.4052 -0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 1.4676 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8584 -1.1800 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -1.2628 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 0.2353 -2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 2.2411 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -0.5966 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -0.6138 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -2.4300 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 0.7972 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.1163 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 -2.5128 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 0.8395 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -3.0964 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 -0.3737 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8205 1.6498 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7738 2.1249 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0246 0.1239 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3386 -0.4566 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -0.3098 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 0.5143 -3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7908 1.6280 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9693 3.1276 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9399 2.5723 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 0.3723 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 1.0094 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 -4.0696 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 2.3255 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 -0.8463 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 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 14 1 0 0 0 0
3 23 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
9 22 2 0 0 0 0
10 24 2 0 0 0 0
11 25 2 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
23 28 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 41 1 0 0 0 0
29 43 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-(propan-2-ylsulfamoyl)benzamide
4.2 InChl
InChI=1S/C15H13ClF4N4O5S/c1-6(2)22-30(28,29)23-13(26)7-3-10(9(17)4-8(7)16)24-12(25)5-11(15(18,19)20)21-14(24)27/h3-6,22H,1-2H3,(H,21,27)(H,23,26)
4.3 InChlKey
NHWRZZGXROBPNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NS(=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
