3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
-1.0649 2.3917 -0.1097 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -1.9253 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -1.5438 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 -0.7568 -1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 0.3634 0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -0.0998 0.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4883 1.1016 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5529 1.6819 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -0.4303 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 -0.9367 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 0.1542 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -0.7402 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 0.8970 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 1.4616 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 2.3173 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 1.5769 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 1.0431 0.0784 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7944 0.4064 -1.5129 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8028 -0.5825 -0.4430 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4829 -2.4830 -0.4773 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 10 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 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
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
M ISO 3 17 2 18 2 19 2
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3-(2,2,2-trideuterioacetyl)-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1/i1D3
4.3 InChlKey
WXTBYSIPOKXCPM-MQBGRFPLSA-N
4.4 Canonical SMILES
CC(=O)N1CSCC1C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)N1CSC[C@H]1C(=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