3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.4430 -0.8086 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 -1.1271 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3263 1.6334 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 1.7229 0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 -2.9385 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 1.0568 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 0.2696 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 -0.3323 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 1.4359 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -0.0293 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 1.7328 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 -1.1075 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -0.4146 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 0.9800 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 1.0039 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -1.3554 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 0.7136 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -1.6457 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5189 -0.6112 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -1.5336 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3753 1.3548 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 2.4426 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 2.8169 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 -2.1889 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 2.0450 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 -2.1809 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 -0.9010 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 2.5908 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1549 -2.1980 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0811 -0.6632 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 -2.0796 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -3.5228 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6239 0.7592 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6691 0.8583 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9562 2.2807 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 27 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol
4.2 InChl
InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3
4.3 InChlKey
GOUSNRMGQRTROZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)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 |
| 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
