3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-7.5744 -1.5562 1.9713 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0505 -2.5019 0.6856 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 -3.0529 0.5178 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -1.2966 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 1.4568 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6619 -2.0108 -2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5620 -3.2249 0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 0.4903 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 -0.6378 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 1.6612 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 2.8017 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7164 -0.4227 2.7072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 1.2142 1.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5793 -0.9300 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2101 -0.4002 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7909 -2.0141 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9705 -1.5977 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7212 0.1306 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 0.8499 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 0.6428 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 1.5366 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -0.2004 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 -0.8043 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 3.1230 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 0.8078 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 -0.6074 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 -1.6225 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6343 -2.2279 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1350 -1.8175 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.4454 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 2.1245 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 4.4426 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 3.7651 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 4.7636 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.5656 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1456 -1.3362 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0725 -4.5598 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9944 -1.9870 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8906 -0.8722 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2971 -2.4304 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7174 -0.3244 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6876 0.9143 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5944 0.6159 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2102 1.7719 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 2.5888 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 3.5819 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -0.1012 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4995 -2.3028 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 1.0835 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 5.2309 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 4.0223 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 5.7909 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 0.8684 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -1.5071 -3.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4015 -0.2712 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 -1.7726 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9300 -5.2373 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4916 -4.6819 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4589 -4.8170 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 27 1 0 0 0 0
6 36 1 0 0 0 0
7 28 1 0 0 0 0
7 37 1 0 0 0 0
8 21 2 0 0 0 0
9 20 2 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 45 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
11 46 1 0 0 0 0
12 23 1 0 0 0 0
12 35 2 0 0 0 0
13 25 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 29 2 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 49 1 0 0 0 0
32 34 2 0 0 0 0
32 50 1 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
4.2 InChl
InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
4.3 InChlKey
DKNUPRMJNUQNHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC(=NO1)NC(=O)NC2=CC(=CC=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F
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
