3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
0.8728 -2.0766 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 -1.0001 0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 0.2659 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1506 2.1227 0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 1.5037 0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 -0.5387 0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7734 -0.8143 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6457 -2.5395 0.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 0.0376 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6046 -0.0561 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9731 -0.9993 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4945 1.0244 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -0.9964 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 0.1027 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -2.1000 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9746 1.1679 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9970 -1.1872 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 0.1042 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -2.0985 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 0.5780 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7587 0.9309 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 -0.9946 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9828 1.1925 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2673 -1.2541 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9128 2.1735 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6790 1.9080 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -0.4447 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0390 2.2152 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 -0.1374 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1491 -0.1935 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5145 0.7052 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6165 1.2518 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7288 0.4381 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6355 -1.2330 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9691 0.9419 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7802 -1.9317 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 0.9598 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 -2.9640 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 1.2780 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 -2.0321 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 0.9654 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 -2.9638 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4680 1.7483 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 1.0837 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 3.0781 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5666 -2.1285 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 2.7146 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 -1.4957 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 3.2559 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -0.9693 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1421 -0.2370 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5532 2.5001 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6140 2.2535 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7704 1.1901 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7616 0.1866 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3384 1.8342 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8147 -2.8989 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4833 -3.1003 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 12 1 0 0 0 0
4 25 2 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
5 52 1 0 0 0 0
6 31 2 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 34 2 0 0 0 0
8 34 1 0 0 0 0
8 57 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 21 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 25 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 30 1 0 0 0 0
21 43 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 30 2 0 0 0 0
24 46 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
33 35 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
4.2 InChl
InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
4.3 InChlKey
QSYLKMKIVWJAAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)N)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=NC5=CC=CC=C54
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
