3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-1.9749 -1.7201 1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -1.6218 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -0.6722 -1.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 0.0118 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 1.2419 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -0.1310 -0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0471 2.2846 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 1.7778 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -1.2314 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 -0.2757 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -0.1030 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 -0.8559 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.8047 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 -0.6939 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 0.9668 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 0.2174 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 1.1014 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 -0.4830 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 3.2027 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 1.9125 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 2.5529 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 1.9737 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 2.7184 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 1.0727 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 0.2316 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -1.5733 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.4316 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -2.4063 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 -1.2779 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 1.6822 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3028 0.3449 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzamido-3-methylbutanoic acid
4.2 InChl
InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)
4.3 InChlKey
MIYQNOPLWKCHED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1
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
