3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-5.1142 1.0391 0.5752 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 -1.4943 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 2.0200 1.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 -0.6124 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7246 0.6634 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 1.4096 -0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0931 0.4337 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 -0.8313 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -1.3699 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -0.7679 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 -1.2153 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 0.2379 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -0.6572 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 0.7961 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 0.3485 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -0.3464 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 1.3458 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 0.4055 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 2.2101 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 0.9213 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 0.1514 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -1.5271 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 -0.6008 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -1.7845 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 -2.4174 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -1.4182 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 2.5447 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 2.6941 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 -1.9963 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 0.5892 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -1.0149 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 1.5777 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 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 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S)-2-[(4-chlorophenyl)methyl]piperidin-4-amine
4.2 InChl
InChI=1S/C12H17ClN2/c13-10-3-1-9(2-4-10)7-12-8-11(14)5-6-15-12/h1-4,11-12,15H,5-8,14H2/t11-,12+/m0/s1
4.3 InChlKey
SGVKWPSGJHWMGH-NWDGAFQWSA-N
4.4 Canonical SMILES
C1CNC(CC1N)CC2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
C1CN[C@@H](C[C@H]1N)CC2=CC=C(C=C2)Cl
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
