3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
1.0195 -0.0648 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -2.1167 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 1.4840 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 1.2359 0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 0.1118 0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9548 -1.0201 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 0.6148 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 0.2961 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -0.5410 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -0.2259 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -1.3849 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 -0.7018 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 0.1125 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 1.3585 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 1.9582 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 0.9309 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -0.2908 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -0.3819 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -1.6073 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 -1.8305 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-amino-3-hydroxypropanoate
4.2 InChl
InChI=1S/C5H11NO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3,6H2,1H3/t4-/m0/s1
4.3 InChlKey
GKCXXDSWWDWUHS-BYPYZUCNSA-N
4.4 Canonical SMILES
CCOC(=O)C(CO)N
4.5 lsomeric SMILES
CCOC(=O)[C@H](CO)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