3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.1761 0.5697 -0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 2.1091 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -3.2876 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4308 1.2137 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -0.2294 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -1.0330 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 0.2640 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3482 -0.5080 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 -1.2859 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 1.0699 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 1.3183 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 -0.4570 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -2.1260 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 -1.7450 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 -0.4146 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 -0.0189 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 0.3866 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -0.8831 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 1.2618 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8285 0.4279 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 1.3503 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 -0.4692 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 1.6758 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 0.8103 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 0.0854 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -1.5397 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -2.2966 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 2.3311 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 -2.5438 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 -1.0966 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 -1.8792 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 1.9540 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 -0.2702 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7679 1.4322 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8831 0.1565 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 1.1319 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7748 1.3379 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3505 2.3683 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 1.8632 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -1.1510 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 2.6730 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0090 0.4901 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3
4.3 InChlKey
HJGURBGBPIKRER-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)C
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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 积甘草 |
Echinate Licorice |
Glycyrrhiza echinata |
| 胀果甘草 |
Inflated Licorice |
Glycyrrhiza inflata |
7. 相关靶点
8. 相关疾病
