3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-5.6011 -2.0656 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -2.9060 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 0.6492 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 2.8866 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 -0.7995 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5084 2.0505 0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7883 0.7185 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 1.9355 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0038 1.5636 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 2.7402 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 -0.3836 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7642 3.7030 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 -1.7386 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 -0.0925 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5593 -1.1123 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 -2.7584 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 -2.4452 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -1.6814 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 -1.0391 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 -2.1767 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 -1.1289 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 0.1525 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 -1.7317 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 0.2285 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 0.8311 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0115 0.8006 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7221 -1.8868 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 0.6379 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4177 1.5857 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0770 1.2787 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 2.1842 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 -0.2685 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 1.1637 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 2.5136 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 1.7840 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6430 1.6717 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5890 1.0334 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 2.2476 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 3.7274 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3816 3.2557 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3879 3.8423 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4580 4.7026 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 0.9372 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6392 -3.7988 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 -3.2900 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 0.1953 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 -2.9746 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2870 -2.4264 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 -1.2282 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -2.7275 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 0.7760 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 1.8271 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 -2.8731 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 -1.3496 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 -2.0538 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5655 0.0320 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 1.7353 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7687 1.1845 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0309 2.8072 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 46 1 0 0 0 0
6 30 2 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-pyridin-4-ylbenzamide
4.2 InChl
InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)
4.3 InChlKey
GNOXPYACARZYMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C(=O)NC2=CC(=C(C=C2)OC)N3CCN(CC3)C)C4=CC=NC=C4
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
