3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 18 0 0 0 0 0 0 0999 V2000
3.5906 -0.8460 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 -0.9614 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 2.1675 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 0.0674 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 1.2378 0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -0.6483 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -0.7993 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 -0.1328 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 -0.0848 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 -0.6113 1.4289 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1504 -1.7195 0.1143 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0499 -1.7150 -0.4345 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -1.1229 1.2098 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2950 -0.2869 -1.5129 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6115 0.9314 -0.2521 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6197 0.8123 0.3271 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3779 0.1915 -1.3265 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3375 -0.5019 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3190 -0.4862 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 5 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
M ISO 8 10 2 11 2 12 2 13 2 14 2 15 2 16 2 17 2
4. 国际命名与标识
4.1 IUPAC Name
N,N-bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)nitrous amide
4.2 InChl
InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2/i1D2,2D2,3D2,4D2
4.3 InChlKey
YFCDLVPYFMHRQZ-SVYQBANQSA-N
4.4 Canonical SMILES
C(CO)N(CCO)N=O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])O)N(C([2H])([2H])C([2H])([2H])O)N=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