3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-2.7905 0.5357 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0791 -3.4249 0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4683 0.7523 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 2.6480 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 -1.1922 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 0.2793 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 -1.7267 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 1.1204 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 -0.8818 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 -2.0231 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 1.3503 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 1.5660 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 0.9289 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 3.4035 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 2.9124 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 -0.1228 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 -0.7533 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 1.3642 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.3105 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 0.7498 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -1.8132 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -0.9410 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -2.4283 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 -1.9930 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 -1.2545 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 0.3612 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1841 0.6870 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -2.7618 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -1.7258 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 1.1909 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 2.1320 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 -1.2854 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 -0.9941 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1740 -1.6494 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 -1.9410 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 -3.5213 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8310 -3.9485 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 4.4496 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 3.5572 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -0.4590 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 2.1786 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 1.1056 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 -2.1701 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 -0.6173 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 -3.2472 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -2.4722 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
3 11 1 0 0 0 0
3 12 2 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 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 9 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 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
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]methanamine
4.2 InChl
InChI=1S/C20H22N4/c21-14-15-8-11-24(12-9-15)20-22-10-7-19(23-20)18-6-5-16-3-1-2-4-17(16)13-18/h1-7,10,13,15H,8-9,11-12,14,21H2
4.3 InChlKey
QHLITPHIARVDJI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CN)C2=NC=CC(=N2)C3=CC4=CC=CC=C4C=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
