3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
-4.6640 -3.9867 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 -3.1632 -1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 2.2483 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -2.5731 0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 -1.7589 -0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 1.5350 -0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 3.7312 0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 3.5979 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 -1.0286 -0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 -2.2693 1.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3143 -2.2029 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -3.9340 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6188 -4.8396 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 -4.0395 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 -4.1932 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -2.7218 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -0.3795 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.6087 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 0.2228 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 0.3983 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6907 2.4049 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 2.2724 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9081 1.7759 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 1.7177 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 2.5174 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 2.3369 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 2.0789 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 1.2793 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3545 1.4598 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 4.2557 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 3.1830 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 1.1346 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6225 0.0434 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 -1.0974 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 1.1790 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 0.1051 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 -2.8989 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -5.6865 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -5.2239 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -3.7543 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -5.0581 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -3.4586 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 -5.1926 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 -4.1230 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1200 -2.0643 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -3.2449 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9446 -0.3668 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0369 -0.0519 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 2.3622 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5147 0.8833 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 2.6681 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 0.7976 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 1.1218 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 5.3246 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 3.5373 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 4.0533 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 2.4825 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -0.0008 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4280 2.0740 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9175 0.0704 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 -3.9039 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 16 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 21 1 0 0 0 0
7 30 2 0 0 0 0
8 22 2 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 36 1 0 0 0 0
10 34 2 0 0 0 0
10 37 1 0 0 0 0
11 37 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 31 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 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
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
35 36 2 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-methyl-2-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5H-1,3-oxazol-4-yl]methanol
4.2 InChl
InChI=1S/C26H24N8O3/c1-16-9-17(4-6-22(16)37-19-7-8-34-23(11-19)28-15-30-34)31-24-20-10-18(3-5-21(20)27-14-29-24)32-25-33-26(2,12-35)13-36-25/h3-11,14-15,35H,12-13H2,1-2H3,(H,32,33)(H,27,29,31)
4.3 InChlKey
TWEMIPSDKADNMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC4=NC(CO4)(C)CO)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
