3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
0.7594 0.6780 -0.2450 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 0.2691 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -1.4043 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 -0.6256 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1375 -0.7566 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 -1.9957 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -0.2321 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 2.3179 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 0.8694 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 1.1377 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 0.5457 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 -0.8036 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 -1.0336 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 -1.5335 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 0.1745 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -1.9746 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 -2.3277 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -2.7667 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 0.7231 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.9875 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 -0.1581 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 2.2637 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 2.5930 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 3.1182 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 1.6506 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 1.1508 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -0.0632 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 1.2686 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 2.1194 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 0.3997 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 1.2174 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 -1.2465 0.5642 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 12 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
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[tert-butyl(dimethyl)silyl]oxypropanal
4.2 InChl
InChI=1S/C9H20O2Si/c1-9(2,3)12(4,5)11-8-6-7-10/h7H,6,8H2,1-5H3
4.3 InChlKey
WGWCJTNWUFFGFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCCC=O
4.5 lsomeric SMILES
-
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
