3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-0.6937 -2.6347 1.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -1.7095 0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2013 0.0174 -0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.4236 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 1.9652 -0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5503 -0.2113 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 -1.2316 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 0.1492 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -2.0585 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 0.8661 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 -1.3370 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 -1.9237 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -2.3424 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 -0.8912 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 -1.2955 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 0.1807 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 0.2494 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4692 0.6104 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7065 -0.3121 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 1.5359 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8770 2.2210 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9216 0.3729 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -1.6672 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 1.6394 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9687 3.5752 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7650 2.5030 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7558 0.3932 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 1.7594 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -1.1537 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 0.7687 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 0.0510 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -2.2538 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -3.0374 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 1.7989 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 1.1313 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 -1.2728 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -1.9529 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -3.0395 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -2.9263 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -0.3904 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -1.5692 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -0.6802 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -1.8076 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 0.6893 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.9300 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 1.9984 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8115 -0.0659 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4887 -2.4348 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8325 -1.7183 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5701 -1.9119 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9589 2.1635 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 3.6542 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 3.7866 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6821 4.3404 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7981 3.5845 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6102 -0.2732 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9053 2.2175 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 2 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 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 11 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 36 1 0 0 0 0
11 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
4.2 InChl
InChI=1S/C22H29N5O/c1-17-4-5-18(2)20(16-17)25-12-14-26(15-13-25)21(28)19-6-10-27(11-7-19)22-23-8-3-9-24-22/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3
4.3 InChlKey
JBGJHRQFJZHNSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)C3CCN(CC3)C4=NC=CC=N4
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
