3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
4.8854 0.6453 0.9208 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 1.6069 -1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 2.3717 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -0.0760 1.9852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -1.9191 -1.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 -0.0021 0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6062 -0.8643 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 -0.4752 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -0.4368 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -1.4258 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6978 1.4650 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 0.2106 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 -1.0736 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -1.4867 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 -0.2056 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -1.2655 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 2.9311 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -1.9185 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 -0.8124 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 0.5503 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -0.5057 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 -1.3838 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 -2.4575 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4525 -1.0310 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 0.5103 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 1.0450 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 -1.1403 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1993 -1.7635 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -0.0570 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 -2.0487 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 -1.6387 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 2.9041 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 3.6132 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 3.2736 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 14 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-amino-2-(5-bromopyridin-3-yl)hexanoate
4.2 InChl
InChI=1S/C12H17BrN2O2/c1-3-4-5-12(14,11(16)17-2)9-6-10(13)8-15-7-9/h6-8H,3-5,14H2,1-2H3
4.3 InChlKey
IMJCEDWUDGKTLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(C1=CC(=CN=C1)Br)(C(=O)OC)N
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
