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
-2.5291 1.0725 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 1.7503 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -0.0610 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 0.6788 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 0.5658 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 -0.7791 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 1.4340 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 0.1105 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -0.4757 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 0.5657 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8705 -0.2351 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 0.4310 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 -1.8335 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 -0.3044 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7505 0.0039 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -2.2605 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 -1.3419 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 0.6707 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 -1.3440 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 0.6058 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9814 -1.4087 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 2.5887 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9038 -0.4338 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0610 -0.2292 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 1.1825 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -1.0784 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -1.6847 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 2.2960 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2837 1.8198 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -0.4590 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 0.9549 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 0.2283 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -1.2491 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -2.5828 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 0.7135 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 -3.3088 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0978 -1.6748 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 1.4865 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -2.1082 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2303 1.3651 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2862 -2.2178 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 2.6065 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4716 2.2493 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 3.6036 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9269 -0.4840 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 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 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 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 23 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
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
4.2 InChl
InChI=1S/C19H22N2O2/c1-23-18-10-6-5-9-17(18)20-11-13-21(14-12-20)19(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
4.3 InChlKey
TVIOYMPBWXQRRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)C(=O)CC3=CC=CC=C3
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
