3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
9.1230 1.7448 0.1641 Br 0 0 0 0 0 0 0 0 0 0 0 0
-8.9626 -0.3367 -0.6673 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -2.6550 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3682 0.5343 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 -0.7463 -0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 1.2871 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -0.8709 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 0.6944 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -1.5092 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 1.1329 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 0.7651 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -1.4302 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4631 1.5686 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 -0.3789 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 -0.6321 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7591 1.2284 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 -0.7192 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -1.1052 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3646 0.0844 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 -0.4220 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 0.5605 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 -0.7585 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 1.2064 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 -0.1126 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4481 0.8698 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 1.2919 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 2.3306 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 -1.4611 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -0.9550 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 0.8197 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 1.2480 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -1.5469 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 -2.5416 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 2.2295 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 0.8768 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0021 2.4612 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 -1.0065 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 0.2939 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2848 1.8633 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1347 -1.6116 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 -2.0386 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 0.8412 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7062 -1.5209 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7215 1.9666 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8774 -0.3863 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
3 12 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 12 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+
4.3 InChlKey
NXTNVQJKGHAGAX-BJMVGYQFSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)C=CC3=CC=C(C=C3)Br
4.5 lsomeric SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=C(C=C3)Br
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
