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
-1.1792 -2.2012 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -0.2603 -0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 1.1444 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 -0.3473 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 1.8499 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 -0.9730 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 1.1850 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 -0.9825 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -0.2382 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -0.8807 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 -0.2791 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 1.1006 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 -1.1049 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 1.6701 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -0.5351 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 0.8523 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 1.2872 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.5903 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 -0.4873 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -0.8525 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 2.9033 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 1.8262 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 -2.0302 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -0.9272 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 1.2957 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 1.6929 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 0.7680 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -1.9105 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 1.7754 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 -2.1874 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0370 2.7503 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7840 -1.1717 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 1.2957 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 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
(E)-3-phenyl-1-piperidin-1-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2/b10-9+
4.3 InChlKey
KNOXUMZPTHELAO-MDZDMXLPSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1CCN(CC1)C(=O)/C=C/C2=CC=CC=C2
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
