3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.1298 1.2133 0.0058 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 -4.5215 -0.1747 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 1.6722 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 1.2187 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 2.0101 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 0.1299 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 1.6670 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 1.0910 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0205 1.5987 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 1.9474 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 -0.6276 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 1.9736 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -0.4375 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 -1.1598 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 -1.0295 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 -2.5527 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 -2.4223 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 0.1097 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 -3.1839 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0756 1.3034 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 2.7633 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 1.3879 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 1.2496 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 2.6967 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 3.0333 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 1.5190 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 1.7041 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -0.8500 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 -1.1026 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 -1.1011 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 1.5493 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 3.0552 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 1.7974 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 1.5111 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3421 -0.6867 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 -0.4737 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.1459 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -2.9146 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 -0.6593 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8456 1.6541 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 20 2 0 0 0 0
6 18 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
4.2 InChl
InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
4.3 InChlKey
YABFPHSQTSFWQB-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)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
