3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.7637 1.4921 -0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 -2.1475 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 -0.9066 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 -0.7752 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 0.2238 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 0.1581 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -1.4583 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 1.4742 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 2.2558 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 -2.5269 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -1.0306 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 2.0904 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 3.6233 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3205 -0.9976 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4703 -3.2109 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 3.4649 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 4.2155 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -1.2159 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 -0.7505 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 -1.1849 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -0.7192 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 -0.9363 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9290 -1.1378 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -0.2886 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -1.5342 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 -0.6984 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -1.9151 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8080 -2.0714 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 -3.2800 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 1.5593 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 4.1987 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9373 -2.4889 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6524 -3.7048 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 -3.9698 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 3.9541 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 5.2801 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -1.4092 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 -0.5808 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -1.3615 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 -0.5251 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 -1.0779 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6868 -2.1443 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 -0.3600 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C20H20O3/c1-3-4-8-18-19(16-7-5-6-9-17(16)23-18)20(21)14-10-12-15(22-2)13-11-14/h5-7,9-13H,3-4,8H2,1-2H3
4.3 InChlKey
ZECBGDFBAKHQFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OC
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
