3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
1.0463 0.3614 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 1.1060 -0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 -1.8186 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 1.1044 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 0.9176 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 0.6318 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1361 1.5522 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 1.2765 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 -0.2573 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9131 -0.4630 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 1.0295 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 0.2005 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7072 -2.0202 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 0.3832 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.7528 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3503 -0.3873 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 -1.5234 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 -1.3406 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 2.1704 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 -0.1514 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 1.3662 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 0.8825 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 -0.4625 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 1.3789 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 2.6422 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 2.3541 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 0.9126 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 -1.0144 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 -0.4225 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -0.2985 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6255 0.2635 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 2.0145 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9476 1.1902 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 -2.4913 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4448 -1.3356 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6867 -1.8874 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0462 -3.0400 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 1.1212 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -0.9060 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 -0.2455 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -2.2661 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5790 -1.9407 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-2-(4-phenylmethoxypiperidin-1-yl)ethanamine
4.2 InChl
InChI=1S/C15H24N2O/c1-16-9-12-17-10-7-15(8-11-17)18-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
4.3 InChlKey
HBOJWAYLSJLULG-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCN1CCC(CC1)OCC2=CC=CC=C2
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
