3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
23 22 0 1 0 0 0 0 0999 V2000
1.6462 2.1151 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9633 -1.4197 1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -0.7674 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6211 1.3653 -0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 0.1129 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 -0.6439 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 0.1478 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4969 0.5758 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -0.7822 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -0.7036 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 0.9945 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 -1.5572 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 -0.9911 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 0.4072 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -0.2655 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 1.3147 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 1.0476 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -1.6843 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 -0.2492 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -1.0929 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 1.9886 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 2.3105 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7651 -1.9731 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(hydroxyamino)-4-methylpentanoic acid
4.2 InChl
InChI=1S/C6H13NO3/c1-4(2)3-5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
4.3 InChlKey
HJEXNFCNNXWHLC-YFKPBYRVSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)O)NO
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