3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
3.3064 3.2898 0.2978 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 0.6858 -0.4677 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6048 -2.4610 -0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 0.1771 -0.0484 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4258 -0.9039 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -0.5110 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 0.7744 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 -0.3865 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -0.9843 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 1.9731 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 -0.2719 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 -2.3277 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -1.2217 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 1.0937 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4615 -0.8724 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.4580 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 0.4884 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 0.9660 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -0.9502 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4913 -1.9017 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 -1.3000 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 -0.3699 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 0.8430 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 1.6380 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 0.3995 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8052 -1.1492 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 1.8851 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 2.7401 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 2.3287 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -3.2014 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 -3.3412 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 1.8497 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -1.6267 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7655 0.7762 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m0/s1
4.3 InChlKey
JCXOJXALBTZEFE-LBPRGKRZSA-N
4.4 Canonical SMILES
CN1CCCC1CC2=CNC3=C2C=C(C=C3)Br
4.5 lsomeric SMILES
CN1CCC[C@H]1CC2=CNC3=C2C=C(C=C3)Br
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
