3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
0.8305 -0.6520 0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 0.9915 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 0.6521 -0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 -0.9907 -0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 0.0004 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 0.2319 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 1.6950 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -0.2314 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 -1.6961 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -0.5642 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 2.6954 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 0.5640 -2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -2.6960 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 0.9839 2.2306 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3703 0.7428 1.0055 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3735 1.0020 -0.7417 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1072 2.2285 -0.9866 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1122 -0.9869 -2.2255 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3761 -0.7380 -0.9973 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -1.0043 0.7412 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1045 -2.2304 0.9829 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8444 -1.0873 3.3980 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0981 -1.3296 2.1878 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1752 0.0869 3.2627 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1004 2.1867 1.3295 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8487 3.3984 1.0836 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1808 3.2592 -0.0887 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8523 1.0830 -3.3971 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1014 1.3328 -2.1835 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1862 -0.0868 -3.2538 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1000 -2.1866 -1.3312 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -3.3977 -1.0883 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1782 -3.2613 0.0854 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 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
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
M ISO 8 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
M ISO 4 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,1,2,2-pentadeuterio-2-[tris(1,1,2,2,2-pentadeuterioethoxy)methoxy]ethane
4.2 InChl
InChI=1S/C9H20O4/c1-5-10-9(11-6-2,12-7-3)13-8-4/h5-8H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2
4.3 InChlKey
CWLNAJYDRSIKJS-DEHFLJNXSA-N
4.4 Canonical SMILES
CCOC(OCC)(OCC)OCC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(OC([2H])([2H])C([2H])([2H])[2H])(OC([2H])([2H])C([2H])([2H])[2H])OC([2H])([2H])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
