3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 1 0 0 0 0 0999 V2000
3.2204 0.2795 0.1055 P 0 0 1 0 0 0 0 0 0 0 0 0
3.9246 1.5286 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 0.2228 1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -2.6127 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 -1.7796 1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0917 1.1521 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 0.6931 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -0.6835 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 0.4818 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -0.4753 -0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8073 -1.1299 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -1.6562 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 1.4100 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 2.5693 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 -1.6053 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -0.8405 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 0.6049 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 1.4172 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -0.3703 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 0.9566 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 -2.0525 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -1.0522 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 -1.2166 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 1.6152 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 3.2540 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 2.1970 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0026 3.1159 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 -3.3866 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 24 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 12 2 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
4.2 InChl
InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)
4.3 InChlKey
VZVQOWUYAAWBCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC(CCP(=O)(C)O)C(=O)O
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