3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-5.6869 -0.9482 -0.5358 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 -0.2954 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 -1.9741 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 0.1947 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 -0.0403 0.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8844 1.3683 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 2.2309 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 1.6010 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 -0.7822 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 -0.7926 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 -1.2444 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -0.5387 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 -0.4349 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 0.0049 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 0.2211 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6010 0.6609 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 0.7690 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 -0.6306 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 1.6788 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 1.4935 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 2.1504 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 3.2878 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 1.7037 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 2.0192 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 -1.7870 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 -0.2569 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 -2.0352 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 -1.7123 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -0.8561 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -0.0716 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 0.3059 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 1.0881 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 1.2801 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 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
6 20 1 0 0 0 0
7 8 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 25 1 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H16ClNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
4.3 InChlKey
GWLBVPAKNFVYLA-LBPRGKRZSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)CCl
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)CCl
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
