3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.4706 -0.5696 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 -2.8113 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7388 0.8592 -1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3059 -1.4384 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5285 1.0460 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.1670 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 0.8872 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 0.4901 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -0.4525 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 1.2087 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.5359 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -1.5092 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 -1.1668 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 0.6898 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 1.6188 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 0.7776 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1776 0.8172 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 -0.3830 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 2.0246 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 -0.2975 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 2.1102 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1752 0.9492 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -3.5008 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -2.0523 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 -0.2515 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 1.4522 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 2.2450 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2190 1.3008 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5364 -0.4133 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8711 -1.9601 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0539 2.6931 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3586 1.7838 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6903 0.0414 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -1.3700 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4413 2.9478 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8742 3.0841 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 -3.0156 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -4.5238 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -3.5375 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6001 -0.0127 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9088 0.1527 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 -2.3834 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 -1.3621 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1888 -2.9261 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C19H20O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h5-6,8-11,20-21H,3-4,7H2,1-2H3
4.3 InChlKey
FEONDVSBLGLFAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)CCCO
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
