3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.3936 -1.6244 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 1.2287 0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -1.4258 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0975 -1.2547 -0.5537 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0126 -2.5090 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 -0.3563 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2008 -0.2504 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 -0.5132 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 0.1706 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 0.7837 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 1.4407 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 1.1022 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -0.6760 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.0294 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 0.2509 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 1.6036 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -0.8824 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -1.3814 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -2.6752 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 -3.4236 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -2.1291 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 0.3828 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.3255 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 -0.7873 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.5917 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 0.3993 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 0.6186 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 1.5708 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 2.2587 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 1.7528 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 2.1013 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 1.4437 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 -1.7248 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 3.0825 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 -0.0807 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0302 2.3252 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 31 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
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
4.2 InChl
InChI=1S/C14H20N2/c1-2-4-11(5-3-1)13-10-14(13)16-12-6-8-15-9-7-12/h1-5,12-16H,6-10H2/t13-,14+/m0/s1
4.3 InChlKey
BASFYRLYJAZPPL-UONOGXRCSA-N
4.4 Canonical SMILES
C1CNCCC1NC2CC2C3=CC=CC=C3
4.5 lsomeric SMILES
C1CNCCC1N[C@@H]2C[C@H]2C3=CC=CC=C3
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
