3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
2.0901 -0.6753 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 -1.8595 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 2.8497 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 -1.9224 0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 0.5155 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 0.4948 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 0.5264 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 0.4836 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 0.8710 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9927 -0.6865 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 1.6863 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 -0.6762 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 1.6967 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -0.4685 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 1.5067 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 0.2179 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 1.2790 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -1.4440 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7799 -0.8109 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7217 -1.0164 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 0.3202 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5007 -1.0150 2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0509 -1.8731 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 1.4607 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4670 -0.1903 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 -1.6104 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 2.6348 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 2.5538 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 0.9645 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 2.3141 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -2.4778 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0264 0.6366 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 -0.2084 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5830 -1.0393 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1939 -1.9579 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 -1.8700 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9407 -2.8641 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0810 -1.7834 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -2.5692 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 3.5681 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5771 -1.4669 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 20 1 0 0 0 0
4 41 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 2 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
4.2 InChl
InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3
4.3 InChlKey
ZTGHWUWBQNCCOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)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 |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 桑白皮 |
Cortex Mori |
- |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
