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
2.3054 -0.3052 0.7048 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 1.7436 0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 1.0336 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -1.3890 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -1.2851 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -0.6147 0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3159 -0.5451 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 0.7788 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 0.5831 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 -2.3054 -0.2053 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -1.3924 -1.5147 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.5631 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 0.4298 -1.2569 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9098 -1.1271 -1.5137 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8020 -0.9923 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -2.3404 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 -0.0573 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 0.8346 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 1.5063 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 2.6415 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 6 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
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 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
M ISO 4 10 2 11 2 13 2 14 2
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3,3,4,4-tetradeuterio-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/i2D2,3D2
4.3 InChlKey
FFEARJCKVFRZRR-RRVWJQJTSA-N
4.4 Canonical SMILES
CSCCC(C(=O)O)N
4.5 lsomeric SMILES
[2H]C([2H])(C(C(=O)O)N)C([2H])([2H])SC
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