3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
2.5051 0.8813 1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 -0.2997 -2.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 -0.1316 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.3270 0.6816 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 3.5571 0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -0.3588 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -1.1219 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 -0.0425 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -0.3973 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 0.6491 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 -1.1571 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 -0.4263 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 -0.5223 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 -1.2754 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 -0.6216 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 0.4473 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 -0.6602 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 0.0566 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6542 1.1255 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -2.6640 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0119 0.9300 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 0.7781 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 -3.3850 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5135 -2.6756 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 1.4206 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 1.5236 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5365 2.7993 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 2.8977 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -2.1270 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -1.2380 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 0.6429 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -0.9679 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -0.9933 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 0.5694 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 1.6411 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 0.7917 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5545 -2.1446 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -1.3488 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 0.6826 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 -1.3072 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 0.6075 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5544 -0.0974 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2290 1.8052 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -3.1946 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8651 1.4576 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 -4.4679 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 -3.1909 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 0.8732 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 1.0593 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 3.3481 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 3.5241 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 39 1 0 0 0 0
2 13 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
4 24 2 0 0 0 0
5 27 2 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-benzyl-4-hydroxypiperidin-1-yl)-(2-pyridin-4-ylpyridin-3-yl)methanone
4.2 InChl
InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
4.3 InChlKey
XKUZMIUSBMCVPP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CC2=CC=CC=C2)O)C(=O)C3=C(N=CC=C3)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
