3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.6017 2.6061 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 -1.3511 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 2.6739 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -1.3014 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1478 -1.5727 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 0.6481 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 0.5935 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 -0.0502 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 1.9254 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -0.0293 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 1.9807 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 -0.1232 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 0.6586 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 2.6212 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 0.0755 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -0.7040 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 1.9342 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1334 -2.0131 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 -0.5538 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 0.1487 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -2.6210 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 -3.0016 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 -1.1070 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 -0.4048 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8992 -1.0325 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 0.6878 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -0.6962 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 3.6595 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 -0.0359 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 2.5982 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 -0.6211 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 0.6338 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 -1.7181 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 2.0713 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 -1.8616 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7382 -3.1248 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 -3.3514 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 -2.6267 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 -3.8433 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 -3.3979 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5334 -1.5938 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 -0.3441 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3459 -1.9653 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 12 2 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
4.3 InChlKey
KIMDVVKVNNSHGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)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 |
| 白羽扇豆 |
White Lupin |
Lupinus albus |
| 狗脊 |
Cochinchina Cudrania |
Cudrania cochinchinensis |
| 光果甘草 |
Licorice |
Glycyrrhiza glabra |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 乔木刺桐 |
Himalayan Coralbean Equivalent plant: Erythrina va |
Erythrina arborescens |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
7. 相关靶点
8. 相关疾病
