3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.6787 -3.2248 -0.9007 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 -1.3560 1.7183 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 -2.4055 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -0.1291 -0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 2.1619 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 1.4732 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 -0.5877 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 -0.1557 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -1.9779 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -1.2950 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 0.0415 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -0.7572 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -2.7982 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -2.1515 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9526 1.1850 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6260 -1.5328 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.7382 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 0.7718 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -0.1450 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 1.7188 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 3.5248 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5538 -0.1143 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 1.7494 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1892 0.8329 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 4.4333 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 1.1226 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -3.8783 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 -2.6029 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8982 -1.0851 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2616 -1.0976 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 0.4052 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 1.7449 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 -0.8829 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 2.4358 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 3.7052 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 3.7180 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 2.4865 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2733 0.8703 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 5.4849 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 4.2486 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 4.2368 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 25 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-bromo-5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C19H16Br2O4/c1-3-23-19(22)18-11(2)25-16-9-15(21)17(8-14(16)18)24-10-12-5-4-6-13(20)7-12/h4-9H,3,10H2,1-2H3
4.3 InChlKey
OOHVBWCHKUODGT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC(=CC=C3)Br)Br)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
