3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.6310 -1.4687 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -3.6095 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 1.3120 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 -2.2518 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 1.9820 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 2.2020 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 3.4352 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 3.5806 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -0.0232 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -0.9632 -0.6188 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0501 -1.1432 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 -3.2500 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -2.5296 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 -1.6794 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 -0.4252 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -0.2396 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 0.5402 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 0.9263 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 1.7061 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 1.8991 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 1.6144 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 1.8964 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 2.1470 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 1.9834 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 4.1203 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 3.6617 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 3.8811 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 4.3403 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1565 -0.4453 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 0.0197 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 -0.5585 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 -1.8791 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -0.2015 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0004 -1.4378 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -2.8223 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 -3.6256 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -4.1038 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 -1.9414 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -2.5145 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -0.9897 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 0.4014 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 1.0770 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 2.4641 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 2.8072 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 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 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
4.2 InChl
InChI=1S/C16H24N2O2/c1-14(12-18-10-6-7-11-18)17(2)16(19)20-13-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3/t14-/m0/s1
4.3 InChlKey
SRLKSFOHRPUQLI-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(CN1CCCC1)N(C)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@@H](CN1CCCC1)N(C)C(=O)OCC2=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
