3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.5101 1.0286 -0.5361 N 0 3 2 0 0 0 0 0 0 0 0 0
3.4582 -0.7134 1.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 -2.2923 0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 1.5434 -0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3866 2.1908 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 2.6751 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 3.3508 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 -0.2221 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 0.7391 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 0.5134 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -0.6655 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 -0.1412 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 0.1956 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 -0.1794 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -1.5588 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -1.0829 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -1.3307 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.5918 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9526 -1.9712 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 -1.4877 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 2.0303 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 1.9320 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 2.4106 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 3.3599 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 2.3110 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 4.0462 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 3.9129 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -0.0082 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 -1.0219 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -0.1452 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 0.6043 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 1.6060 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 0.0728 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 0.6490 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 0.4746 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -1.9540 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1125 -1.5994 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 -0.2256 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2786 -2.6714 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9010 -1.8116 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9311 -2.0249 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7698 -3.2323 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 17 2 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
M CHG 1 1 1
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R,2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]pyridin-2-amine
4.2 InChl
InChI=1S/C17H22N3/c1-20(13-14-6-3-2-4-7-14)11-5-8-16(20)15-9-10-17(18)19-12-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,18,19)/q+1/t16-,20+/m0/s1
4.3 InChlKey
PUHXBHUWCKYEFK-OXJNMPFZSA-N
4.4 Canonical SMILES
C[N@@+]1(CCC[C@H]1C2=CN=C(C=C2)N)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
