3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.0756 0.5351 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 2.5493 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -2.2074 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4261 0.0640 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 -3.2184 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3949 0.5304 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 -0.8870 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 0.3675 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -0.5942 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2848 -0.9977 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 -2.0871 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 -0.3000 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 1.5216 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 -1.8535 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 1.4153 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 0.1584 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -1.1759 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 0.8567 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 -0.8971 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 1.1357 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 0.2588 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 3.0964 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 1.7291 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 2.5013 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 -2.7346 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -2.0749 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 1.5527 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -1.5812 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 2.0493 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -2.9304 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -0.8783 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 2.3775 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 3.3854 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2131 3.9887 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 1.7044 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4075 2.6180 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9206 1.7861 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3
4.3 InChlKey
UUQJTIHOVGMQIH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 猫须草 |
Spicate Clerodendranthus |
Clerodendranthus spicatus |
| 雄蕊装鼠尾草 |
Big-flowered Javatea |
Orthosiphon stamineus |
7. 相关靶点
8. 相关疾病
