3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.9747 -0.4435 3.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -0.8469 -0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 -2.2421 -5.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 0.1502 -7.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -0.4771 5.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2877 0.7162 7.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.4478 -0.8181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 2.5900 -2.9372 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -0.3452 3.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 -0.4914 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0778 -0.1996 4.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 -0.2662 4.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -0.3697 2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 -0.6617 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -0.6826 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 -0.5398 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 0.1954 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 -0.0177 5.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 -0.1866 5.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 0.2856 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 1.4117 -3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -1.0306 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -1.0511 -4.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 1.3618 -4.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 0.1466 -5.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 2.5440 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 1.0036 8.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -3.4219 -4.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 1.4210 -7.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -0.7725 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 -0.2586 3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -0.5603 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 -0.6547 5.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 -0.7094 6.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 0.8552 6.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 -1.9342 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 2.3227 -5.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 1.1693 6.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 3.4965 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 1.0832 9.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 1.9549 8.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 0.2128 8.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2147 -4.2742 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 -3.5458 -4.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 -3.4552 -4.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 1.9408 -7.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 2.0322 -7.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 1.2350 -8.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
6 38 1 0 0 0 0
7 20 2 0 0 0 0
7 26 1 0 0 0 0
8 21 1 0 0 0 0
8 26 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
4.2 InChl
InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)
4.3 InChlKey
BALLNEJQLSTPIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(O1)C=C(C=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(=O)NC
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
