3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
1.7719 2.2271 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 2.2300 -1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -2.7287 -1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 2.1975 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -1.9198 -2.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 1.2981 0.6485 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 -1.4467 0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -2.0005 -1.4477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.8646 0.9214 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9396 -0.2399 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 1.1197 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 -1.4250 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 1.8471 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 -2.0938 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7512 -1.9772 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 1.9396 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -1.7705 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -1.7578 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -1.9020 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 2.0415 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 1.9249 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 2.1286 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 -1.6622 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 2.1139 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 -1.6348 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 2.0121 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -1.5406 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 -1.5269 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 2.2353 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 2.1757 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7479 -0.3079 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0252 -0.3077 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 1.9175 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 1.2271 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6974 -2.3605 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -1.3876 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 0.9704 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 -0.9940 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 -2.0920 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 2.0953 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 1.8398 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 -1.6692 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -1.6203 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 1.9917 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 -1.4548 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -1.4305 3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 2.3047 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 3.1178 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4326 1.2993 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 2.2499 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 3.0419 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 1.2271 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 38 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 15 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 25 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
4.2 InChl
InChI=1S/C21H22N4O5/c1-29-16-9-8-13(12-17(16)30-2)19(26)22-10-5-11-23-21(28)18-24-15-7-4-3-6-14(15)20(27)25-18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,26)(H,23,28)(H,24,25,27)
4.3 InChlKey
OPBQQYRLNSYFKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)NCCCNC(=O)C2=NC3=CC=CC=C3C(=O)N2)OC
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
