3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-1.2025 2.0650 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.6299 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7089 0.5978 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 -1.7388 -0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 -0.0595 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 -0.2998 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 0.5626 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.0209 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 -0.5971 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -1.3239 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 0.3999 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 1.3251 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1398 1.7732 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 0.3044 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 -1.0172 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 0.1589 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9206 0.4863 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 0.0048 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 0.3321 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 0.0913 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -3.4621 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1280 1.9727 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 0.0332 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 2.3672 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 2.6858 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -1.8084 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 0.0876 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 0.6726 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -0.1828 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 0.4090 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -2.9609 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 -3.6941 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -4.3900 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8107 2.3639 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2218 1.9811 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 2.5883 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1066 -0.1163 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 -0.7596 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9597 1.0290 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 9 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 9 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
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-16-9-13(21-2)8-15(22-3)17(16)18(14)19/h4-10H,1-3H3
4.3 InChlKey
PVVORTURQPBPEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)OC)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
