3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.5155 3.8338 -0.4492 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 1.5409 0.0852 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 -2.6298 -1.1116 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0573 -2.5883 0.1946 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 1.7399 1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 2.0896 -0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 1.2990 1.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 1.3598 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 3.4564 -0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -0.2210 -0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -1.4069 0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 -2.6054 0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 -0.1876 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -0.8243 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5457 2.1882 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 -0.9425 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -1.3021 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 1.8853 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4004 -1.5384 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -1.8981 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 -2.0162 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 3.1703 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 3.9176 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 0.9782 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -1.2933 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 -3.3371 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -4.6682 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 -0.6038 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 -0.3308 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 -0.5754 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 -1.2170 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0294 -1.6307 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 -2.2701 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 4.9406 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 -0.3715 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -5.4275 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -4.6624 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -4.9694 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
7 24 2 0 0 0 0
8 15 1 0 0 0 0
8 18 2 0 0 0 0
9 15 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 25 2 0 0 0 0
12 26 2 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 23 2 0 0 0 0
23 34 1 0 0 0 0
26 27 1 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-[(4-fluorophenyl)methylsulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
4.2 InChl
InChI=1S/C15H11ClFN5O3S2/c1-8-21-22-14(26-8)20-13(23)12-11(16)6-18-15(19-12)27(24,25)7-9-2-4-10(17)5-3-9/h2-6H,7H2,1H3,(H,20,22,23)
4.3 InChlKey
IVZQUWCWXYFPOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(S1)NC(=O)C2=NC(=NC=C2Cl)S(=O)(=O)CC3=CC=C(C=C3)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
