3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
5.0848 2.6585 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5971 1.2516 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -0.2326 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 -1.5438 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6196 1.9754 1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -2.0784 -0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 -2.1340 -0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -2.2386 1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -2.7415 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 -0.2830 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -0.1530 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 -1.6068 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -0.8469 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -1.0025 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -2.0571 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 0.4147 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 0.9453 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -2.7002 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 -0.4701 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 1.4615 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 0.7556 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 0.3078 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0818 1.0460 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3529 0.8326 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 1.5709 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4331 1.4642 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 3.3167 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 2.0878 2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 -2.6783 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -3.7955 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 0.4673 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 -0.0675 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 -1.7041 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -2.2451 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -2.5860 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 1.4548 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -3.6634 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5517 -1.0149 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0871 -0.1837 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 1.1333 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2342 0.7459 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3471 2.0600 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 4.2511 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 3.5920 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 2.7314 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5824 2.4094 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 1.5350 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 2.9749 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4924 2.3751 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 26 1 0 0 0 0
5 49 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 18 2 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 19 2 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
4.2 InChl
InChI=1S/C20H21N3O5/c1-27-17-9-15-16(10-18(17)28-2)22-12-23(20(15)26)11-19(25)21-8-7-13-3-5-14(24)6-4-13/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,21,25)
4.3 InChlKey
STJCCKKOJUXCGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)N(C=N2)CC(=O)NCCC3=CC=C(C=C3)O)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
