3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
3.2462 2.9983 -0.5208 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 0.0092 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 -0.1168 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 0.0954 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 -1.0541 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 -2.1664 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 0.1519 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 0.1199 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -1.3684 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -1.0914 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 0.1198 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 1.3601 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.3377 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 0.0152 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 0.0060 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 -0.1396 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3857 -0.2768 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -2.9185 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -2.6394 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 -1.3766 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 -1.7759 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -2.0390 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 1.0292 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -0.7089 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 2.2685 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 0.8658 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 -0.9098 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8346 -0.9856 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8957 0.7912 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -0.2974 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 0.5533 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1073 -1.1951 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
4.2 InChl
InChI=1S/C13H15BrO3/c1-2-16-12(15)4-3-9-7-10-5-6-17-13(10)11(14)8-9/h7-8H,2-6H2,1H3
4.3 InChlKey
UNEPEIYBFPORDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=CC2=C(C(=C1)Br)OCC2
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
