3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 21 0 1 0 0 0 0 0999 V2000
2.1710 -1.4441 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 0.7592 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 1.5429 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -0.3828 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 -0.4731 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 0.1021 -0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4212 -1.0696 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 1.0866 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 -0.1213 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 -0.8776 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 0.0104 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 -1.5336 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -0.3914 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -0.5639 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 -2.1091 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -1.0778 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 1.6963 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 1.5434 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5052 1.1415 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 1.7058 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 1.9500 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -1.5884 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-methylpentanoic acid
4.2 InChl
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
4.3 InChlKey
ROHFNLRQFUQHCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)N
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