3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
1.8493 0.3860 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -0.6514 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 -2.7033 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -2.5178 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 2.1884 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -0.0502 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 2.5909 0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 0.3472 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -0.5246 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2484 1.1257 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 0.9994 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -1.1125 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 0.2973 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 -0.1532 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 -1.9973 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 1.7756 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 -0.4453 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 2.0716 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 1.3616 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 0.5911 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 0.4716 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 2.0324 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 1.0070 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 -1.5752 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 -1.1998 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -1.7288 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 0.1723 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 -0.0685 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 0.3390 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 3.5993 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 2.2254 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -3.6580 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 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
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m1/s1
4.3 InChlKey
FYYSQDHBALBGHX-RXMQYKEDSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)N)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)N)C(=O)O
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
