3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
0.8217 -2.3934 -0.7055 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 0.1461 -1.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 -0.7499 0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 1.0976 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 0.2818 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 1.2486 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 -1.0114 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -0.0853 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 0.4770 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 0.2920 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 -0.9668 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 1.4253 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 -1.0951 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 1.2967 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 0.0367 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 2.1057 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 0.8938 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 0.0450 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 1.7119 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 1.9342 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 -1.7187 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -1.4949 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 0.1065 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -0.7538 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 -1.6319 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 2.4167 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -2.0699 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 2.1781 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 -0.0631 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 25 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 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-chlorophenyl)-piperidin-4-ylmethanone
4.2 InChl
InChI=1S/C12H14ClNO/c13-11-4-2-1-3-10(11)12(15)9-5-7-14-8-6-9/h1-4,9,14H,5-8H2
4.3 InChlKey
BTRYGLDUFBMBSD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C(=O)C2=CC=CC=C2Cl
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
