3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-2.8931 -1.9393 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -1.8842 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 2.3309 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 0.6432 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 -0.0870 -0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2564 0.9441 0.9846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 1.2426 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2841 -0.5767 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9161 1.3540 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2381 -0.4338 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 -0.8246 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 -0.2253 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -1.0484 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 -0.6038 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 0.6638 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -1.4623 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -1.0416 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 1.0844 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 0.2318 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 -2.7510 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 3.3892 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 0.9938 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 1.9719 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9160 1.4739 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 -1.6229 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6414 0.0116 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 0.7378 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 2.3910 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2488 -0.7163 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 -1.1152 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8921 1.0100 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 0.8503 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -2.1240 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 1.3480 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -2.4558 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -3.3528 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3706 -2.1732 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 -3.4229 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 3.1954 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 3.5139 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 4.3142 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5368 2.0764 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.4733 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 0.7037 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 31 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 10 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 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 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
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-piperazin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H22N2O4/c1-20-13-10-12(11-14(21-2)16(13)22-3)4-5-15(19)18-8-6-17-7-9-18/h4-5,10-11,17H,6-9H2,1-3H3/b5-4+
4.3 InChlKey
ZQXXBLADSLNAAT-SNAWJCMRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCNCC2
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCNCC2
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
