3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 18 0 1 0 0 0 0 0999 V2000
-2.2096 1.8629 0.0570 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7558 -1.0458 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7842 1.3227 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 -0.0855 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -0.3494 -0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 0.1110 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8661 -0.4887 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -0.6142 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -0.8574 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 0.1445 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 0.0617 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -0.5664 1.2350 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -0.1988 -0.2401 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -1.6751 -0.1341 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0150 0.1501 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 -1.1066 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -1.7523 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 2.1739 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 1.9566 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 7 2 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
M ISO 3 12 2 13 2 14 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid
4.2 InChl
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/i1D3
4.3 InChlKey
YTGJWQPHMWSCST-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(C(=O)NCC(=O)O)S
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C(=O)NCC(=O)O)S
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