3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-8.0869 -3.5220 -0.0216 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 2.6320 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 3.2910 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0529 -3.3316 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 1.6738 -0.4296 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 1.9821 0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 2.9471 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 0.5025 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3853 3.1392 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 0.6869 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 1.6505 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 2.1916 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 0.3490 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 1.0145 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 -0.3819 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3885 -0.1570 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 1.0332 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 -1.6185 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -1.3938 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 -2.1245 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9429 -0.0571 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -1.3460 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 0.1992 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 -2.3785 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2121 -0.8334 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8175 -2.1222 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4828 -4.0260 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 2.9193 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 3.7835 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 -0.4195 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 0.4064 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 3.2356 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1647 4.0607 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5298 -0.1531 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 0.6805 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 0.2034 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 0.0040 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0444 0.4039 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 1.8881 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5999 -2.1332 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 -1.7830 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -1.5954 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 1.1978 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 -3.3782 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2461 -0.6170 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9384 -4.9652 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2563 -3.4675 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6376 -4.2903 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 20 1 0 0 0 0
4 27 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 12 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 10 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 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C21H21BrN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-11H,12-15H2,1H3/b11-4+
4.3 InChlKey
OFHXXBRBGWUOHR-NYYWCZLTSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C(=O)N2CCN(CC2)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
