3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-2.9681 -1.1236 0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 1.0337 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 2.6853 0.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 0.6454 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 2.7171 0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9166 -2.1420 1.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1748 -3.3961 -1.3550 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 1.4502 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 2.2707 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 0.5973 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 2.7135 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 1.0075 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 3.1238 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0083 -0.3124 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -0.1840 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 1.9815 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 0.0040 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 -1.1609 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5967 -1.4281 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 0.4136 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -1.2835 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9867 0.2908 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 0.6413 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 -0.5575 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 -2.2162 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 2.0122 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 -2.0609 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 -3.5936 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 -4.1295 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 -0.3893 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 3.3881 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 0.3302 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 4.1103 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 1.7525 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 3.6923 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3090 -1.7270 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0578 1.0555 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4583 0.8487 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8381 0.1173 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8185 -0.6459 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 -1.7746 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 2.5994 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7604 -1.5058 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 -4.2276 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9110 -2.2305 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4773 -2.6680 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 -5.1982 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 16 1 0 0 0 0
4 17 2 0 0 0 0
5 16 2 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 27 1 0 0 0 0
7 29 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
19 27 2 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 28 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C22H18N6O/c23-17-5-1-3-15(13-17)21(29)26-18-6-8-19(9-7-18)27-22-25-12-10-20(28-22)16-4-2-11-24-14-16/h1-14H,23H2,(H,26,29)(H,25,27,28)
4.3 InChlKey
GMWWFXJTPIIQGV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)N)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=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
