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
3.3804 -0.2107 -0.5840 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8492 1.8814 0.7503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 0.2724 -0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8534 -0.7316 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -1.2802 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2049 -0.5748 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 0.3103 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 0.7156 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 0.7754 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -0.0371 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 1.8899 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 0.7167 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -1.2911 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 0.2773 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -1.7436 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.9698 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2664 1.2648 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 -1.5614 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -0.2527 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -1.0954 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 -2.3640 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 0.3119 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 -1.2291 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 -0.6659 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 1.0311 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 0.9982 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 0.3826 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 1.7153 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 2.7325 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 2.6226 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 -1.9093 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 0.8789 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 -2.7102 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1523 -1.3407 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C14H18N2/c1-16-8-4-5-12(16)9-11-10-15-14-7-3-2-6-13(11)14/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3/t12-/m1/s1
4.3 InChlKey
HCTCDEAMCNSARD-GFCCVEGCSA-N
4.4 Canonical SMILES
CN1CCCC1CC2=CNC3=CC=CC=C32
4.5 lsomeric SMILES
CN1CCC[C@@H]1CC2=CNC3=CC=CC=C32
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
