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
0.7852 1.4905 -0.0496 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.8585 0.0315 0.9455 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 0.7466 -0.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3664 2.2607 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 0.2751 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 2.5555 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 1.3761 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -0.0205 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8076 0.2769 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 -0.7269 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -1.0251 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.5476 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3910 -1.4221 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -0.6566 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -1.3914 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4462 -2.0540 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 -0.4816 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 -1.7824 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 0.6173 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 2.5862 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2946 2.8007 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -0.1012 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -0.5290 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 3.5507 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 2.5009 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 1.1975 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 2.3194 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 -0.7476 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -1.2541 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 1.5561 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9864 -1.9869 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -0.6006 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 -1.9258 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -3.0663 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 -0.2702 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 -2.5836 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 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
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-benzylpyrrolidin-3-yl)pyridine
4.2 InChl
InChI=1S/C16H18N2/c1-2-6-14(7-3-1)12-18-11-9-15(13-18)16-8-4-5-10-17-16/h1-8,10,15H,9,11-13H2
4.3 InChlKey
LJPFYXCQPUZKQA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC1C2=CC=CC=N2)CC3=CC=CC=C3
4.5 lsomeric SMILES
-
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
