3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
2.9682 -1.2735 -0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 2.5246 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 0.9134 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 0.4760 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 2.5179 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9173 -2.3072 -1.2439 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1036 -3.5346 1.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 3.0055 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 2.1324 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 1.3241 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 2.6015 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 0.8551 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 0.4511 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 4.3789 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 1.8044 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5782 -0.3160 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -0.4351 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -0.1822 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7728 -1.3092 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 0.3254 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -1.6062 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1444 -1.4228 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 0.4318 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9867 0.2117 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7514 -0.6622 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 1.7972 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -2.4169 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -2.2086 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 -3.7857 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 -4.2907 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 3.2799 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 0.1602 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 -0.5471 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 3.5266 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 4.9888 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 4.3358 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 4.8943 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 1.6453 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 -1.9025 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 0.9890 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8094 -0.1056 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4584 0.7966 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8190 -0.7433 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7429 2.3665 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 -1.9996 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -1.6346 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 -4.4369 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9120 -2.3893 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4780 -2.8584 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -5.3515 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 18 2 0 0 0 0
5 15 2 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
7 28 1 0 0 0 0
7 30 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 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
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C23H20N6O/c1-15-12-19(27-22(30)16-4-2-6-18(24)13-16)7-8-20(15)28-23-26-11-9-21(29-23)17-5-3-10-25-14-17/h2-14H,24H2,1H3,(H,27,30)(H,26,28,29)
4.3 InChlKey
DVCMVDXIXQXDMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)N)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
