3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.3255 -0.0867 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 -3.7760 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -3.0074 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 1.4790 -0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 -1.2594 -0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8070 -2.3036 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 -0.3623 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 -1.6046 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 0.6822 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -2.6750 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5942 -0.8462 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 2.0235 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 -1.8157 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 0.4740 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 -0.7734 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 -1.5375 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 0.2250 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 2.9390 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8948 -1.1572 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 0.6052 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 3.9021 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 -0.0860 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 4.7821 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 4.1790 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -1.6579 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -3.2046 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -1.9201 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.5113 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 1.8865 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -0.9289 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 -2.3751 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 0.7724 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 2.8113 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 -1.6957 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 1.4377 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3177 0.2097 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 -2.9411 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0053 1.1512 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 5.8328 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 4.6661 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9851 4.5311 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 5.2602 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 3.7789 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 3.7693 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 36 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
4.3 InChlKey
DAWSYIQAGQMLFS-SFHVURJKSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C
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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 光果甘草 |
Licorice |
Glycyrrhiza glabra |
| 毛地黄 |
Common Foxglove Equivalent plant: Digitalis lanata |
Digitalis purpurea |
| 毛花毛地黄 |
Grecian Foxglove |
Digitalis lanata |
| 梅州甘草 |
Scale Licorice |
Glycyrrhiza lepidota |
7. 相关靶点
8. 相关疾病
