3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
0.2477 0.7359 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 -1.6163 0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 3.8446 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5403 0.9759 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 -2.0869 0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 -2.3424 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -3.1694 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2064 -1.7983 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -3.8218 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 -2.5959 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 -2.8556 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 -1.7676 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 -0.5458 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 0.5797 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 -0.5241 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2889 1.7151 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 0.6286 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 1.7728 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2826 2.7220 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 2.0275 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 2.5736 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 1.9159 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 2.1842 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 0.5953 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.3089 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 -0.4558 1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -3.4093 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 -1.8490 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 -2.7608 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 -3.9738 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -0.7574 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.7670 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -4.6209 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -4.3161 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -3.5524 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1862 -2.0510 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -1.9152 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 -3.3084 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 -2.6350 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 -1.5603 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4561 0.6389 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 2.6598 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 -1.4163 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 3.5810 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 2.8998 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6257 1.2121 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -1.2300 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 -0.0318 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -0.9365 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 3 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C21H23NO4/c1-14-6-7-15(25-14)12-19-20(24)16-8-9-18(23)17(21(16)26-19)13-22-10-4-2-3-5-11-22/h6-9,12,23H,2-5,10-11,13H2,1H3
4.3 InChlKey
QEYQEQLAEQOQGC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C=C2C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCCCCC4
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
