3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
1.9477 -1.5580 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 0.8738 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -1.4113 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 0.1118 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 1.1645 0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 -0.3789 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6388 1.4447 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 -0.2120 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 1.5474 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 -0.3474 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 0.5639 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 0.0858 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -1.7260 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 -1.2834 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -2.2235 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 0.6679 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -0.3702 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 -0.3866 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 0.9889 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3681 2.4486 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 0.1792 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 -1.4386 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 1.6486 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 2.2088 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9183 -0.8984 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 -0.4810 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 2.5789 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3659 0.9145 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9406 1.2372 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 1.6307 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 -2.4373 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -3.2828 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 1.7179 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3891 0.4172 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4045 0.5884 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4543 2.5734 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9609 3.0343 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9458 2.8660 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate
4.2 InChl
InChI=1S/C15H18N2O3/c1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17/h3-4,9-10,16H,2,5-8H2,1H3
4.3 InChlKey
ZKLDXJIVWKPASZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCNCC3
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
