3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.3684 2.2672 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7294 -2.0598 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4491 -0.3783 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 0.1844 0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -1.5614 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 -0.0677 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -2.0725 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 0.7126 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -1.2542 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 1.0574 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 0.4972 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 1.2947 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 0.8866 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -0.7981 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 -0.4650 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 0.1620 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 1.8728 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 1.5083 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -1.7862 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 -1.7464 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2012 -2.1120 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 0.0961 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6333 0.3001 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -3.1267 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -2.0165 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6686 1.7727 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 0.6378 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -1.3879 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 -1.6249 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -0.5059 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 2.3151 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 -1.2567 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 2.9282 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 2.2615 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5362 -2.2699 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -2.2167 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 3 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2
4.3 InChlKey
BLPUOQGPBJPXRL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3
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
