3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-3.9702 1.0092 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 1.0093 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -2.3181 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 -2.3183 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -2.3646 2.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 -2.3650 -2.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 2.6267 -1.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 2.6268 1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 -0.6211 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -0.6212 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 0.2203 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 0.2203 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 -1.4893 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 -1.4895 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 0.1754 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 0.1754 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -1.5208 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 -1.5211 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 -0.6847 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 -0.6849 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 1.1412 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 1.1414 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 1.9274 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 1.9276 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 1.8985 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 1.8987 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 -0.7031 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 -0.6980 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.2030 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 1.2033 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 2.6174 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 2.6177 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 -2.2076 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8579 -2.2080 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -2.8680 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -2.2486 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
22 24 2 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one
4.2 InChl
InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H
4.3 InChlKey
MFAPGDLENWJYSK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)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 |
| 霸王鞭 |
Royle Euphorbia Latex |
Euphorbia royleana |
| 冬葵果 |
Cluster Mallow Fruit |
Fructus Malvae |
| 甘遂 |
root of Gansui |
Radix Kansui |
| 火殃勒 |
Ancients Euphorbia |
Euphorbia antiquorum |
| 罗布麻叶 |
Apocyniveneti Folium |
- |
| 千金子 |
Caper Euphorbia Seed |
Semen Euphorbiae |
| 娑罗子 |
Buckeye Seed |
Semen Aesculi |
| 细叶大戟 |
Narrowleaf Euphorbia |
Euphorbia esula var. cyparissoides |
7. 相关靶点
8. 相关疾病
