3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-5.7625 0.4142 0.3099 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 2.9324 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 -1.3394 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 0.4129 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1054 1.5930 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 0.4126 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 1.8246 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 -0.9419 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 0.9423 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -0.1168 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -1.6868 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 0.9429 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -0.1162 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -2.9195 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 0.4137 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 3.1378 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -2.5428 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -3.3630 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 0.5886 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 2.5166 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1584 1.4177 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 2.0468 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 0.9147 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 1.3472 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -0.5331 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 2.7354 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -1.3355 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 1.3560 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -0.5326 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -3.5333 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 3.9801 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1419 2.2563 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 3.3813 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -2.8426 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 -4.3203 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-bromophenyl)-N-methyl-3-pyridin-2-ylpropan-1-amine
4.2 InChl
InChI=1S/C15H17BrN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3
4.3 InChlKey
LJCQBJWGCRNOHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2
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
