3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.0006 0.9260 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 -0.8684 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 1.8614 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6753 2.4670 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 -2.2853 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -0.7613 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 0.6175 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 -0.2496 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -1.3134 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 -0.1336 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 -1.2735 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 1.5354 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -0.3746 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 1.0043 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 -1.2798 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 1.1256 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 1.2385 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -1.1668 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 0.0922 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 -1.1616 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 -2.3625 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -2.3442 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 2.6019 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 -2.2695 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 2.0349 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 0.1802 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 2.7748 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7944 -1.5356 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 -0.2593 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 -1.9345 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9795 3.1464 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -3.0676 0.0783 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 27 1 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 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 26 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol
4.2 InChl
InChI=1S/C15H12O5/c1-19-15-5-9-4-13(20-14(9)7-12(15)18)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3
4.3 InChlKey
STYZEEPLURADAI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)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
7. 相关靶点
8. 相关疾病
