3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
2.9114 0.0053 -0.0817 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 0.0163 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 1.3691 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -1.3605 -1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 -0.0163 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 0.0174 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -0.0278 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 -0.0404 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -0.0185 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 0.0411 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 2.6580 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 -2.6469 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 0.0025 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 0.0012 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -0.0179 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 0.0175 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -0.9082 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 0.8469 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 0.8215 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -0.9262 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 0.8820 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -0.9044 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1876 0.0437 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 -0.8486 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7129 0.9480 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 2.8265 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 2.8045 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 3.4025 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 -3.3917 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -2.7607 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 -2.8469 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 0.8637 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7508 -0.9158 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -0.0164 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7694 0.0173 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1951 0.0313 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 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
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-trimethoxysilylpropyl 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3
4.3 InChlKey
XDLMVUHYZWKMMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OCCC[Si](OC)(OC)OC
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
