3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
2.0742 -0.5934 0.0032 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 0.1789 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 0.6475 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 0.6504 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 1.5434 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 1.5499 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 -0.0854 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -1.6543 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 -1.7173 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -0.5934 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 0.3259 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -0.4558 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 0.4851 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 -0.2817 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 2.0903 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 2.2895 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 0.9639 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 0.9728 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 2.1034 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 2.2903 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 -0.7227 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6700 0.6361 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 -0.7109 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 -1.0478 -2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -2.1469 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -2.4332 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -2.2328 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -1.1449 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4762 -2.4790 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 -1.2436 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -1.2221 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 0.9855 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 0.9865 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -1.1220 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1850 -1.0884 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3136 1.1089 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 1.1811 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 -0.8759 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 -0.9522 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6745 1.1508 -0.8208 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 14 1 0 0 0 0
3 40 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 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
4.2 InChl
InChI=1S/C11H26O2Si/c1-11(2,3)14(4,5)13-10-8-6-7-9-12/h12H,6-10H2,1-5H3
4.3 InChlKey
ZPADIAOSJBISTI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCCCCCO
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
