3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-4.7799 -2.4170 0.6812 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 -0.5739 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 2.6311 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 1.2569 0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -1.5352 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 0.5546 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 2.5472 0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 2.2867 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 1.6044 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 3.0158 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 1.2168 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 1.8741 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 2.6745 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 0.8756 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 -0.1397 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7666 1.7918 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 0.4311 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 -2.5142 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 0.0968 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 0.2264 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0787 2.4982 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 -3.8428 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -2.1579 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7548 -1.0608 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0087 1.1742 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 -4.8153 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -3.1302 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1338 -1.1409 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3877 1.0941 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 -4.4589 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9503 -0.0635 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 3.5854 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 3.8510 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 0.6513 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 3.2504 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 0.0419 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 1.8354 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6450 -0.1469 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -1.8933 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6216 2.3866 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9402 3.5685 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 2.0913 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 -4.1348 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.1503 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 2.0822 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -5.8499 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6050 -2.8545 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5881 -2.0358 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0236 1.9326 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9282 -5.2161 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0242 -0.1258 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 20 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-chlorobenzamide
4.2 InChl
InChI=1S/C24H20ClN5O/c1-16-15-22(27-17-7-3-2-4-8-17)30-24(26-16)29-19-13-11-18(12-14-19)28-23(31)20-9-5-6-10-21(20)25/h2-15H,1H3,(H,28,31)(H2,26,27,29,30)
4.3 InChlKey
VJNNQBDSUIVCKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3Cl)NC4=CC=CC=C4
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
