3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
25 24 0 0 0 0 0 0 0999 V2000
-2.8260 -1.6253 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -0.0074 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.9419 1.0560 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 -1.7694 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 0.6570 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 0.0246 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 0.0459 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 0.7703 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 0.7709 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0358 1.0375 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 2.0939 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 0.6859 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -1.7887 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 -2.1816 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -2.4133 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 0.0493 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 1.6888 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 0.6383 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 1.8130 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 0.7748 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 0.2773 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 0.2783 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 1.8136 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.7757 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 3 0 0 0 0
9 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
4. 国际命名与标识
4.1 IUPAC Name
(3-chloro-3-methylbut-1-ynyl)-trimethylsilane
4.2 InChl
InChI=1S/C8H15ClSi/c1-8(2,9)6-7-10(3,4)5/h1-5H3
4.3 InChlKey
WSSUODWANZMVMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#C[Si](C)(C)C)Cl
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