3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
2.5578 2.6659 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 1.0320 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1959 -2.4303 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1158 -0.1593 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 0.4165 -0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 -1.8774 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -1.2108 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 1.7488 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -0.6380 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 0.1915 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 -2.1892 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 2.8363 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 -1.5540 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -0.3372 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 1.9455 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 -3.5226 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -2.8857 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 4.1205 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 -3.8701 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 -0.9463 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2923 3.2297 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -0.7430 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 4.3172 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 -1.6900 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 0.3964 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3194 -1.4980 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 0.5886 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 -0.3587 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 2.4220 2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 -0.8026 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8362 0.3701 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 1.1159 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -4.3009 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 4.9726 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 -3.1555 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -1.6494 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5462 -4.9077 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 3.3836 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 5.3171 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5937 -2.5805 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 1.1703 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 1.4829 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 2.2959 3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 1.5075 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 3.2717 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 -3.1482 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 0.6799 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 29 1 0 0 0 0
2 10 2 0 0 0 0
3 26 1 0 0 0 0
3 46 1 0 0 0 0
4 28 1 0 0 0 0
4 47 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
11 16 2 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 20 2 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
4.2 InChl
InChI=1S/C23H18N2O4/c1-29-21-9-5-4-8-18(21)25-22(13-11-15-10-12-19(26)20(27)14-15)24-17-7-3-2-6-16(17)23(25)28/h2-14,26-27H,1H3/b13-11+
4.3 InChlKey
OTKDKQJFWIGZLU-ACCUITESSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C=CC4=CC(=C(C=C4)O)O
4.5 lsomeric SMILES
COC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC(=C(C=C4)O)O
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
