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
4.9385 -2.9827 -0.3129 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -1.7017 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7542 2.1304 -0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 0.1227 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 2.8674 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4372 -1.0309 0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9452 0.8674 0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -0.0116 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 0.5388 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -0.5266 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -1.3912 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -0.6563 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 0.5029 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -2.3081 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -0.3947 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 1.9209 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -1.7746 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 -0.7635 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 -0.6758 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -0.8892 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -0.8016 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 -0.9082 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 3.4885 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 0.9931 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 3.5051 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0277 -1.0433 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7969 0.9227 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 1.5740 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -3.3748 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5703 -0.7496 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 -0.5928 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -0.9714 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 -0.8087 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 4.0293 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 3.9629 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.7261 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 2.0177 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 4.5295 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 2.9498 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0697 3.0148 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 -1.9076 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1089 -1.1475 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -0.0971 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 16 2 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 27 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 27 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-bromo-5-(cyanomethoxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C20H16BrNO5/c1-3-25-20(23)18-14-10-17(26-9-8-22)15(21)11-16(14)27-19(18)12-4-6-13(24-2)7-5-12/h4-7,10-11H,3,9H2,1-2H3
4.3 InChlKey
GYNHCMDDAVKWPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC#N)Br)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
