3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.7875 0.9680 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 -1.5686 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6570 0.0258 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 -0.6414 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 0.6690 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 0.7129 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -1.2906 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 0.7114 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 -1.2212 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 0.3016 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -0.7340 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 -0.4395 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 1.6158 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 0.8748 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 1.9312 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 -1.1805 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 -0.2816 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 -0.4530 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 0.2074 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 1.7535 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -1.6410 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 -2.0210 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0949 1.3577 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5472 1.1296 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9974 -2.2319 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 -0.6336 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3965 -0.6036 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 -1.7561 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5362 2.4199 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 2.9422 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -2.2403 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 1.5930 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 0.5835 0.0632 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 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 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 28 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 29 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-piperazin-1-yl-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C13H15N3O2/c14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16/h1-2,7-8,15H,3-6H2,(H2,14,17)
4.3 InChlKey
LLRGOAFFRRUFBM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC3=C(C=C2)OC(=C3)C(=O)N
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
