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
1.8303 -0.4296 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 2.9531 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -1.7706 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 -1.5302 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 0.7003 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 0.7571 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 0.5900 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 1.1741 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5003 0.5309 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 -0.1786 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 1.7709 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 1.8076 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -0.5724 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 1.8626 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -0.5173 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 1.6268 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -1.1258 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1935 -0.0643 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 -0.6538 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 0.6973 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 -1.1463 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3873 -1.9835 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 -1.6027 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 -2.8955 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 -0.0029 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 1.5306 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 2.8158 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 2.8200 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 -1.4374 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 2.6737 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -2.1551 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 0.4662 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 1.0408 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 3.6945 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -2.4617 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -3.0138 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9791 -1.6313 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 -1.9973 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2815 -0.9717 -2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 -1.5802 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -2.6270 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1538 -3.4494 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 -3.0227 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5869 -3.3276 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 17 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 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
5-(6-methoxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
4.2 InChl
InChI=1S/C20H20O4/c1-12(2)4-7-16-17(21)8-14(9-18(16)22)19-10-13-5-6-15(23-3)11-20(13)24-19/h4-6,8-11,21-22H,7H2,1-3H3
4.3 InChlKey
JCWAZFVQFSNZQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)OC)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
7. 相关靶点
8. 相关疾病
