3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
3.8258 2.9165 0.3946 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 3.6226 0.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 -1.9279 -0.3651 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 -2.3320 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 -1.1956 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -0.0034 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8638 1.0889 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1087 1.6789 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 -1.2354 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 -1.2090 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 -2.3680 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -0.0897 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 -2.3548 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 -0.0765 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 -1.2482 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 0.2881 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -0.2092 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 1.5891 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.7597 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2661 1.8425 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 -0.5062 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1592 0.7949 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4594 -0.6356 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3804 0.3627 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 1.9667 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 -3.2694 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7024 0.7995 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -3.2438 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 0.8271 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 -2.0726 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 0.8149 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0325 -1.7929 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6543 2.8508 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3787 -1.3208 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2260 0.9922 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3930 0.1242 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 17 2 0 0 0 0
7 25 1 0 0 0 0
8 24 1 0 0 0 0
8 25 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2-chlorophenyl)benzamide
4.2 InChl
InChI=1S/C17H11Cl2FN4O/c18-12-3-1-2-4-14(12)23-16(25)10-5-7-11(8-6-10)22-15-13(20)9-21-17(19)24-15/h1-9H,(H,23,25)(H,21,22,24)
4.3 InChlKey
YGMDVFGZSZSJNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)Cl)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
