3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.5055 -0.7404 0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5863 1.8451 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 2.9183 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7479 -2.8382 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -2.5245 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 1.8867 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8173 -0.5535 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 0.6071 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 0.3948 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 -0.6132 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 0.1463 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 1.8149 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 1.6250 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 0.6774 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -1.7734 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 1.1407 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -1.0843 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 -1.7076 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6575 -0.4848 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 -1.3189 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 0.9062 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -0.3236 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 2.5088 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -2.7271 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 2.0994 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -1.8711 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7438 -0.4322 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 2.5799 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6929 -2.6101 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0621 -2.5125 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 2.6671 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 0.2452 0.4145 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 14 1 0 0 0 0
2 28 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
17 20 2 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
4.3 InChlKey
ARSRJFRKVXALTF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
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 |
| 沙苑子 |
Flatstem Milkvetch Seed |
Semen Astragali Complati |
| 银杏叶 |
Ginkgo Folium |
- |
7. 相关靶点
8. 相关疾病
