3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-3.9249 -1.8416 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 2.4918 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -0.1691 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 0.8294 0.2912 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 1.2259 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -1.0836 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 1.7466 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1297 -0.5572 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -0.6654 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 1.3185 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 0.3234 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 0.3641 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1269 -0.3760 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -0.2711 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 0.0984 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 -1.1783 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 -0.8087 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7066 -1.4470 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 1.8841 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 1.2340 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -1.1576 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -2.0860 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 2.7492 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 1.8164 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 -0.5473 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -1.2158 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 1.1064 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 0.7745 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9529 0.3386 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1694 -0.8270 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3014 -1.1671 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -0.0693 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 0.5901 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -1.6757 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -1.0182 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -2.1534 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 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 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 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-benzoylpiperazin-1-yl)propan-1-one
4.2 InChl
InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
4.3 InChlKey
DGOWDUFJCINDGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2
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
