3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 0 0 0 0 0 0999 V2000
4.3857 0.0033 -0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 0.0038 0.0001 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -2.3816 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2397 2.3891 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 0.0036 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 -0.8860 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -0.9017 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 1.7515 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 -1.2044 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 1.2116 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -1.2045 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 1.2115 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 0.0035 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 -0.3904 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8628 -0.8883 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -1.9246 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 -1.9410 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 -0.9024 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -0.4165 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 2.2980 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9383 1.7255 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 2.3063 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -2.1544 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 2.1614 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-bromo-2,6-difluorophenyl)-trimethylsilane
4.2 InChl
InChI=1S/C9H11BrF2Si/c1-13(2,3)9-7(11)4-6(10)5-8(9)12/h4-5H,1-3H3
4.3 InChlKey
WFLAJTVMTCLPAE-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)C1=C(C=C(C=C1F)Br)F
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