3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-0.9073 -0.2305 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 -0.6699 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 -1.8310 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0004 0.1867 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 2.0020 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -0.2245 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 0.7166 -0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3796 0.2556 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -0.7372 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 0.0755 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -1.0801 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 -0.3861 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 0.4239 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8487 -0.5586 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 1.0694 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 0.0870 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 0.9010 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -0.3874 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 -1.2137 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 0.9092 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 0.4451 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 1.1861 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -1.3067 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 -2.0280 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 1.8490 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 2.4963 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 0.5640 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 -1.1886 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 1.7037 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4836 -0.0434 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6002 1.4039 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4688 -1.0887 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-5-oxo-5-phenylmethoxypentanoic acid
4.2 InChl
InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m1/s1
4.3 InChlKey
BGGHCRNCRWQABU-SNVBAGLBSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)CCC(C(=O)O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)CC[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
