3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-2.9737 -1.5416 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 -0.5869 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 3.2989 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 -2.1377 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 -1.5429 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 -0.3488 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 0.8934 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 -0.1856 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 -2.3166 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8439 -2.3127 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3965 0.9601 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 0.7473 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -0.4210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 2.0635 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 0.6700 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 1.9890 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5102 0.8858 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 1.6088 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -0.4589 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 1.2187 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0692 -1.5099 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 -1.1561 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8207 0.1830 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 -0.1466 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 -1.8048 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 -3.3126 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9389 -2.4367 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 -2.4327 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 -3.3086 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 -1.7982 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 1.9146 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 -1.4049 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 2.9094 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 2.6840 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 2.2548 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7468 -2.5448 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 0.4413 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 3.9805 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2503 -1.7264 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 22 1 0 0 0 0
4 39 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 11 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol
4.2 InChl
InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10,20-21H,1-2H3
4.3 InChlKey
CHAAQDMHLLQJRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=C(C=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C
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 |
| 构树 |
Common Papermulberry |
Broussonetia papyrifera |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 桑白皮 |
Cortex Mori |
- |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
