3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 1 0 0 0 0 0999 V2000
0.4127 2.4860 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 2.8614 -0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 0.1353 -1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 -0.1369 0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -0.6931 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.5497 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0751 -0.0285 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 0.5697 -0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1777 -1.9054 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -2.4046 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 2.0740 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -0.2986 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -1.1097 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 0.2054 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 0.4970 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -1.7828 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.4550 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -1.2891 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 -1.7753 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4562 -2.9531 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 -2.4988 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -2.0267 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 -3.4256 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -0.4171 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4471 -2.1700 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -0.9601 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 3.4626 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 0.3024 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -0.8205 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 13 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
4.3 InChlKey
DKEXFJVMVGETOO-LURJTMIESA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)CN
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CN
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