3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.4049 0.8788 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -2.4566 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 -0.0744 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 2.4823 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 -2.1772 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -2.9575 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 1.5325 -0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 -0.6975 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 0.5923 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -0.1626 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 -1.8050 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 -0.9299 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -1.4490 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 1.6601 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 0.1397 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 1.4322 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 0.2819 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 0.3090 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 0.6756 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 0.7293 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 1.0960 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 1.1227 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -3.0285 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6672 -0.3593 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4607 3.1652 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 2.6675 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 0.0163 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 0.6604 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 0.7478 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.4012 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 -2.8353 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 -2.3129 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -3.4759 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 -3.8303 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7341 -0.5104 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 -1.2725 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 0.4792 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 2.4838 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1438 3.9686 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 3.6057 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9767 1.4875 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 11 2 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 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 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
4.3 InChlKey
YSXFFLGRZJWNFM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白亚麻 |
White Flax |
Linum album |
| 盾叶鬼臼 |
Common Mayapple |
Podophyllum peltatum |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 芦根 |
Reed rhizome |
Rhizoma Phragmitis |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
| 桑寄生 |
Chinese Taxillus Herb |
Herba Taxilli |
| 石韦 |
Pyrrosiae Folium |
- |
| 野菊花 |
Wild Chrysanthemum Flower |
Flos Chrysanthemi Indici |
7. 相关靶点
8. 相关疾病
