3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.6549 1.8991 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 0.5237 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 -1.9681 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -0.4723 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 0.3443 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.8674 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 -0.8051 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 0.1519 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -1.4826 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 1.2048 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 1.5765 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 0.1980 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 -1.1426 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 0.0768 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 0.0432 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7681 -0.1062 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7272 -0.1398 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -0.2144 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 -0.5545 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 -2.5319 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 2.2486 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 2.4851 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -1.9720 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 0.1583 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 0.0983 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 -0.1646 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 -0.2245 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -0.3570 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1355 -0.1134 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0605 -1.1584 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -1.1596 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 7 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3
4.3 InChlKey
IECSQLKWZBEUGA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
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
