3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
2.2759 -3.2619 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -1.6359 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 -0.1515 1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7083 1.4477 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6343 1.8438 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 -1.8033 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -1.0024 -0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 -2.8155 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 -0.4845 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 -2.3083 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 0.0170 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -2.1502 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 -0.7982 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -1.1055 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 0.5215 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -0.3146 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 0.7961 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2875 -0.9105 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 1.5020 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2471 0.6785 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.0823 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7124 0.8769 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 2.0560 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 2.7620 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 3.0389 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -0.9994 2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 2.6495 -1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0082 1.4694 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -3.7479 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -3.0247 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -0.6136 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 0.2532 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 -2.1753 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -3.0355 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 0.9606 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 0.2072 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 -0.4673 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 -1.5238 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 1.2973 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 0.2321 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 2.2794 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 3.5274 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 4.0200 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -1.7645 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -0.4209 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4769 -1.4953 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 3.1514 -2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 2.4240 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0095 3.3187 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6169 2.3480 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2354 0.6849 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2556 1.1276 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,4-dimethoxyphenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C21H24N2O5/c1-26-17-7-5-4-6-16(17)21(25)23-12-10-22(11-13-23)20(24)15-8-9-18(27-2)19(14-15)28-3/h4-9,14H,10-13H2,1-3H3
4.3 InChlKey
PPJFQUVPDBWDNK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C3=CC=CC=C3OC)OC
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
