3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 0 0 0 0 0 0999 V2000
-1.6892 -0.9189 0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 1.2392 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -1.4500 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 0.9267 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 0.8422 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -0.5128 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 1.2748 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 1.4452 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -1.3220 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 0.1706 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 0.6568 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9729 -0.7019 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 0.0067 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 -1.3677 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 1.7970 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -2.0859 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 2.5005 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 2.2710 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 -2.3747 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 -2.0903 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.3049 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 -1.6902 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.2144 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 1.0253 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 2.6012 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 -1.3439 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9092 -2.7959 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5329 -2.6342 -0.5459 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 11 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
13 14 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5,6-dimethoxy-1-benzofuran-2-yl)ethanone
4.2 InChl
InChI=1S/C12H12O4/c1-7(13)9-4-8-5-11(14-2)12(15-3)6-10(8)16-9/h4-6H,1-3H3
4.3 InChlKey
PBFSOUHYSIPPGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=CC(=C(C=C2O1)OC)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
