3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-1.0607 -1.1685 -0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 2.5616 -0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -2.5642 -0.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 0.5928 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 3.2330 0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -3.7407 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -2.5514 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 0.5909 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 1.3739 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -5.0371 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -3.8088 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 0.0047 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 0.8130 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -5.0728 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5455 0.7457 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 -1.3346 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 1.1123 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -0.1114 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 1.0559 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.0861 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.9848 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 2.1623 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 2.1267 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 3.3818 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 4.7363 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -3.7414 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -3.7195 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 -2.4797 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -1.7009 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 -0.0198 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 1.6065 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 2.4267 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 1.3591 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -5.1286 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 -5.8972 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -3.8136 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 -3.7983 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 0.0555 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -1.0567 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -0.1912 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 1.4387 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 -5.9579 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 -5.1542 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 1.7625 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 0.2465 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -1.3437 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 -1.2685 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 0.5179 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 2.1405 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 0.8993 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 3.0533 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 -1.0577 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 4.0259 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 4.8790 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 4.8079 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5562 5.5184 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 1 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 53 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 25 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]acetamide
4.2 InChl
InChI=1S/C20H31N3O2/c1-16(24)21-19-12-17(14-22-8-4-2-5-9-22)20(25)18(13-19)15-23-10-6-3-7-11-23/h12-13,25H,2-11,14-15H2,1H3,(H,21,24)
4.3 InChlKey
AVPLCNNLKMYJHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC(=C(C(=C1)CN2CCCCC2)O)CN3CCCCC3
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
