3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 25 0 1 0 0 0 0 0999 V2000
-3.3535 -1.2611 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 0.2805 1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 0.2959 1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 -0.6663 -0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 1.9597 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 -0.1207 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 -0.5354 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9746 0.6761 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2437 -1.3725 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -0.0878 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 0.1125 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 0.7190 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 0.4750 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -1.0259 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 -1.1212 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 0.3555 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 0.8812 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 -1.6759 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -2.2815 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -0.7510 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 2.4755 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 1.8138 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 1.4996 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 -0.0566 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 1.1660 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 -1.7543 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 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
11 12 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-acetamido-2-aminopentanoic acid
4.2 InChl
InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
4.3 InChlKey
SRXKAYJJGAAOBP-LURJTMIESA-N
4.4 Canonical SMILES
CC(=O)NCCCC(C(=O)O)N
4.5 lsomeric SMILES
CC(=O)NCCC[C@@H](C(=O)O)N
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