3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
-0.9136 -1.4343 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 2.7433 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 -1.2582 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 0.5939 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 -0.7995 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 1.3729 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 1.1401 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -1.6381 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 0.7543 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 0.3118 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -1.0744 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -0.7118 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 2.2175 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -2.7177 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 1.3212 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 0.7546 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -1.7109 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 3.1336 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxychromen-2-one
4.2 InChl
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
4.3 InChlKey
VXIXUWQIVKSKSA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)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 |
| 蚕沙 |
Bombyx Mori L. |
- |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 芫荽 |
Coriandri Sativi Herba |
- |
7. 相关靶点
8. 相关疾病