3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.5254 0.7715 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -2.7631 -0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -3.0008 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 0.8280 2.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 2.7271 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 0.8917 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -0.3836 -0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1397 -1.6108 0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6860 -0.0417 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -1.8769 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -0.6785 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 0.5765 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 0.2396 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -0.0108 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 -0.7947 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 1.7223 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6103 0.5535 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 1.6094 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 0.3531 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 0.3030 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 0.5852 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 -0.5723 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -1.4614 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 0.2296 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -0.2285 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 -1.7626 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 2.7007 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 -3.4852 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 0.2622 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 0.3242 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 1.0234 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 3.5074 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1018 0.8656 -1.0738 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 8 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 18 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 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 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
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 20 2 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
4.3 InChlKey
FNUPUYFWZXZMIE-LSDHHAIUSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)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 |
| 桦褐孔菌 |
Oblique Fuscoporia |
Fuscoporia obliqua |
| 黄连芽 |
Chinese Pistache |
Pistacia chinensis |
| 荠菜 |
all-grass of Shepherdspurse |
Herba Capsellae |
| 野漆树叶 |
Woods Lcaquertree Leaf |
Rhus sylvestris |
| 皂角刺 |
spine of Chinese Honeylocust |
Spi gleditsiae |
7. 相关靶点
8. 相关疾病
