3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.4427 0.6915 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -2.8655 0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6228 -1.6962 0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 0.4467 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 2.9728 -0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7874 0.1333 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 -0.5588 -0.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2397 -1.6653 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -0.3724 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 -0.5675 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7397 -1.8060 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 0.6173 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 -0.0450 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -0.5294 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 -0.5695 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 1.8103 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 0.1257 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 0.6229 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 1.8109 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -0.3587 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -0.0311 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 1.8340 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 -0.8149 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -2.6192 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -1.4473 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 0.0907 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 -0.7846 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 2.7377 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 0.6319 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -0.4822 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 -1.4795 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5472 2.7908 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0971 0.3173 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 2.3427 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5542 2.3038 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 1.9271 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
4.3 InChlKey
FTODBIPDTXRIGS-ZDUSSCGKSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
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 |
| 功劳木 |
Stem of Leatherleaf Mahonia |
Caulis Mahoniae |
| 槲寄生 |
Colored Mistletoe Herb |
Herba Visci |
| 棱枝槲寄生 |
Angulate Mistletoe |
Viscum angulatum |
| 密花石斛 |
Denseflower Dendrobium |
Dendrobium densiflorum |
| 蘑菇 |
Mushroom Equivalent plant: Agaricus bisporus |
Agaricus campestris |
| 水飞蓟 |
Silybum Marianum |
- |
7. 相关靶点
8. 相关疾病
