3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
0.4334 0.6551 -0.1156 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 -0.0559 0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 -1.2275 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 -0.5778 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -1.1030 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 -1.7754 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 0.0974 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 2.0847 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 1.3369 -1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 0.7199 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -0.1545 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -1.8427 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -1.5924 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -0.3017 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -2.5086 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6933 -2.2978 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -1.4674 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 0.4610 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 0.9426 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -0.6167 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 1.7421 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7144 2.5479 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 2.8555 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 0.5404 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 2.0874 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 1.8146 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 1.0973 -0.8831 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1927 1.5652 0.8368 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -0.5856 1.4898 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3540 0.4187 0.4484 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2692 -1.7679 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 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
5 12 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
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
M ISO 4 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2-[tert-butyl(dimethyl)silyl]oxy-1,1,2,2-tetradeuterioethanol
4.2 InChl
InChI=1S/C8H20O2Si/c1-8(2,3)11(4,5)10-7-6-9/h9H,6-7H2,1-5H3/i6D2,7D2
4.3 InChlKey
YJYAGNPMQVHYAH-KXGHAPEVSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCCO
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])O[Si](C)(C)C(C)(C)C)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
