3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
1.8153 0.0764 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 -0.0748 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 -0.2354 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 0.2333 0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 0.5828 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 -0.5806 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 1.1261 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -1.1258 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1652 0.5261 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 -0.5258 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 -0.8410 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6169 0.8387 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 1.2048 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 1.2116 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 -1.2008 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 -1.2112 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 1.7526 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 1.7365 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 -1.7340 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -1.7537 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9162 1.3227 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 -0.1353 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -1.3224 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 0.1372 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 -1.5312 0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4016 -0.0784 0.8296 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6915 -1.4068 1.7715 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7517 1.5304 0.0035 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4016 0.0761 0.8301 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6915 1.4029 1.7742 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
M ISO 6 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
1,2-bis[2-(trideuteriomethoxy)ethoxy]ethane
4.2 InChl
InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3/i1D3,2D3
4.3 InChlKey
YFNKIDBQEZZDLK-WFGJKAKNSA-N
4.4 Canonical SMILES
COCCOCCOCCOC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OCCOCCOCCOC([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
