3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
3.9263 0.0600 -0.8344 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 0.2973 -1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 0.2793 -1.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 0.1456 -0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 -0.0142 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -0.0766 0.5276 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 -0.0572 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -1.4324 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 1.0735 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 0.0980 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 -2.6492 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 2.4873 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4069 0.0823 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -0.0347 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5584 -0.2591 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -1.5469 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -1.4770 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 1.0537 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 0.8921 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -2.7241 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 -3.5632 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -2.6401 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 2.6518 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 2.7172 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 3.2127 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 -0.1705 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 -0.2381 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4029 -1.2822 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 0.4466 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6228 -0.1066 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 10 2 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide
4.2 InChl
InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)
4.3 InChlKey
SAZUGELZHZOXHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC)(C(=O)NC(=O)NC(=O)C)Br
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
