3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.5116 1.9275 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 -0.1714 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 -0.8599 0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -0.2944 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 0.1811 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 -1.4859 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 0.3571 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -1.2397 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 0.8279 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 0.5656 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -0.3850 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 1.2733 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -0.6335 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 1.0249 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 0.0714 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0585 -1.1591 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 -0.5919 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 -0.5677 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 1.1150 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -1.7711 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -2.3593 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 1.2056 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 0.5853 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 -2.1590 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -0.4687 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 -0.7056 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 -0.9409 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 2.0160 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 -1.3843 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 1.5764 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -0.8651 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 -2.1486 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 -1.2308 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methoxyphenyl)-piperidin-4-ylmethanone
4.2 InChl
InChI=1S/C13H17NO2/c1-16-12-4-2-10(3-5-12)13(15)11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3
4.3 InChlKey
ZYKYHSIACDLOCE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C2CCNCC2
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
