3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.0481 -2.7894 -1.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4841 -0.9880 -0.9058 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 -0.7371 0.5649 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 2.0054 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9118 -1.2415 1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 -1.8849 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 0.3622 1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.5099 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -0.7768 0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -2.2380 -0.9141 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 1.1166 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 1.1834 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 0.5926 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 -0.6619 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 2.2109 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 -1.2517 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 -0.0279 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 -1.3083 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1739 1.2165 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 -0.5202 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 3.3234 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4708 -2.1970 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5384 0.5248 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3951 0.7274 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 -1.0092 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 -2.6620 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 3.8723 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -0.3854 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 3.0340 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 2.2063 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1513 0.9280 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 0.4432 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 1.6644 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 0.7625 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2159 -0.8146 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 2.0912 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -1.0146 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 3.7168 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5029 1.3134 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2129 -0.2573 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9699 0.9499 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8831 1.2252 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 -1.8763 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -3.4110 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 4.7675 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4022 3.0326 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 28 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 14 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
10 18 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
20 25 2 0 0 0 0
20 37 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[(4-chlorophenyl)methyl]-2-ethylsulfonyl-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
4.2 InChl
InChI=1S/C19H17Cl2N3O4S/c1-2-29(26,27)19-22-10-16(21)17(23-19)18(25)24(12-15-4-3-9-28-15)11-13-5-7-14(20)8-6-13/h3-10H,2,11-12H2,1H3
4.3 InChlKey
GTWKIPDKVRLUKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=NC=C(C(=N1)C(=O)N(CC2=CC=C(C=C2)Cl)CC3=CC=CO3)Cl
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
