3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.4255 -0.1100 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 2.4674 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 -0.5502 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7135 -0.1169 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 1.1958 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 -1.6941 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3561 -1.4075 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2824 1.1046 -0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4792 0.2333 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.2583 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 3.1504 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -1.4740 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 0.5036 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -1.9278 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 0.0496 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -1.1660 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -0.8918 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 0.2383 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3349 0.7398 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -0.1109 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 1.8907 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 1.6116 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 -1.7500 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -2.6550 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1502 -2.2311 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -1.3062 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 0.6529 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 0.7775 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -0.6502 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 2.4338 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 4.1295 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 2.6050 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 3.3433 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -2.0750 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 1.4472 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -2.8740 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 0.6415 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 -1.5195 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 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
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-methyl-1-phenyl-3-pyrrolidin-1-ylpropan-2-amine
4.2 InChl
InChI=1S/C14H22N2/c1-15-14(12-16-9-5-6-10-16)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-/m0/s1
4.3 InChlKey
WDVNZOBYHPYZIT-AWEZNQCLSA-N
4.4 Canonical SMILES
CNC(CC1=CC=CC=C1)CN2CCCC2
4.5 lsomeric SMILES
CN[C@@H](CC1=CC=CC=C1)CN2CCCC2
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
