3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.5124 0.9763 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -2.2878 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 1.6844 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -2.0655 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -2.8120 0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7970 2.4953 -1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 0.4135 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 0.7683 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -0.0396 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 0.3417 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 0.6840 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 -0.5950 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 0.6796 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 -1.3082 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 1.2670 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 0.9122 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 -1.6743 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 1.3390 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -0.8388 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -0.6308 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 1.7206 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9971 1.4813 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 0.2040 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9975 -0.8434 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 -2.1865 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 0.3148 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 -0.0491 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 0.7743 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 1.5627 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 0.9741 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 1.7245 3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -1.5055 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 2.7165 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5810 0.0158 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 -2.9923 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3990 -2.2203 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1861 -2.3887 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4713 1.2633 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6333 0.0893 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5313 0.4693 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 -1.9202 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 1.9942 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 -2.7089 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 2.1533 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 43 1 0 0 0 0
5 17 2 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 14 2 0 0 0 0
10 27 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 21 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
4.3 InChlKey
PGCKDCPTJAQQSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 构树 |
Common Papermulberry |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
