3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
3.0563 2.2467 -0.0954 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 -2.4209 -0.2903 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 -0.5110 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 1.7783 0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -0.8411 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 -0.3905 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -1.8005 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 0.4336 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 0.2948 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 0.3960 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 0.6567 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -0.0932 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 1.4615 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -0.9140 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 1.2169 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 -1.1586 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -0.3549 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -2.4089 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 -2.3117 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -1.7911 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 1.5086 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 0.1046 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 0.3206 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 -0.1422 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 1.3714 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0884 0.1751 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 2.4893 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -1.7734 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -1.1024 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 0.5498 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -1.0120 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3,5-difluoro-4-(hydroxymethyl)benzoate
4.2 InChl
InChI=1S/C12H14F2O3/c1-12(2,3)17-11(16)7-4-9(13)8(6-15)10(14)5-7/h4-5,15H,6H2,1-3H3
4.3 InChlKey
UQXHOULFCLJBCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C1=CC(=C(C(=C1)F)CO)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
