3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-9.5485 -0.3440 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 1.3177 0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8327 0.1795 -0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.7225 -0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2740 -0.9346 0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 0.8255 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1913 -0.6877 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8855 1.1809 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 -0.1468 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5460 -1.3409 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2244 0.4840 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0385 0.5203 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8745 -0.4173 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 0.1871 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.5356 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 0.6747 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -1.5618 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -0.1674 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 0.8588 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -1.3776 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 0.0237 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 1.2845 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 -1.0439 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0327 1.4371 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7908 0.3064 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 1.6773 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 1.2293 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 -0.1025 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4548 -1.4840 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6551 1.7917 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9613 1.8485 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -0.4992 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -1.0303 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5145 -2.0091 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8423 -1.9398 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0196 1.2292 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2165 -0.1219 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 0.8590 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 1.4174 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -1.3307 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -0.7078 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 -1.6317 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 1.5126 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -2.5075 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 1.8068 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 -2.1934 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0677 2.1687 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 -2.0572 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4991 2.4092 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8692 0.3717 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 25 2 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 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 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
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 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
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)pentanamide
4.2 InChl
InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)
4.3 InChlKey
XCHIZTUBUXZESJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCCCC(=O)NC2=CC=C(C=C2)C3=CN=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
