3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
-4.6626 -4.0854 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 2.1769 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 -2.6748 0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 -1.8611 -0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 1.4551 -0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 3.6197 0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 3.5051 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6365 -1.0903 -0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -2.3562 1.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3092 -2.2638 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -4.0323 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 -4.9416 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5164 -4.3075 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -4.1153 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 -2.8226 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 -0.4839 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 1.5100 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 0.1265 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 0.2834 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7121 2.2957 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 2.1816 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9275 1.6587 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 1.6398 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 2.4254 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5451 2.2428 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 2.0052 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 1.2198 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 1.4024 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 4.1524 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 3.0735 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9484 1.0658 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -0.0375 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -1.1750 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.1267 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9804 0.0560 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5190 -2.9752 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8907 -5.3418 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 -5.7775 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 -4.1912 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 -5.3247 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -3.6062 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 -5.1124 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -3.9003 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 -3.3858 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1252 -2.1678 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -0.4543 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0498 -0.1734 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 2.2367 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5293 0.8142 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 2.5596 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 0.7510 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 1.0789 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 5.2194 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 3.4156 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 3.9495 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 2.3659 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 -0.0941 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 2.0311 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9055 0.0332 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7812 -3.9838 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 26 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 49 1 0 0 0 0
6 20 1 0 0 0 0
6 29 2 0 0 0 0
7 21 2 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 35 1 0 0 0 0
9 33 2 0 0 0 0
9 36 1 0 0 0 0
10 36 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 30 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
34 35 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
4.2 InChl
InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)
4.3 InChlKey
SDEAXTCZPQIFQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC4=NC(CO4)(C)C)OC5=CC6=NC=NN6C=C5
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
