3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
2.6247 -0.9320 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 0.0033 -1.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -1.4595 1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9576 0.5777 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 0.2760 -1.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6511 1.1514 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 0.8894 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 -0.6739 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 0.0113 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 1.1883 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 -1.1427 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 -1.1504 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 1.1807 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 0.0266 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 2.4384 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -2.3847 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 0.0149 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 1.0474 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 2.2104 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 1.8477 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 1.0504 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 0.9859 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 -2.0580 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 2.1075 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 0.0314 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 2.5380 2.1775 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9950 3.3191 0.5824 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3714 2.4390 1.2388 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5819 -2.4113 -0.8417 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2694 -3.2802 -0.0130 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -2.4358 0.9356 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
M ISO 6 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[3,5-bis(trideuteriomethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/i1D3,2D3
4.3 InChlKey
IMWZZHHPURKASS-WFGJKAKNSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=CC(=CC(=C1)OCC2CNC(=O)O2)C([2H])([2H])[2H]
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
