3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
3.1678 -0.5777 -1.0531 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 1.3508 -0.0562 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1643 -0.4783 1.1134 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 0.1552 -1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -1.2468 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.3482 0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6239 -0.2017 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 1.0538 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 0.3861 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 -0.0097 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -1.3107 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 1.1602 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 0.0670 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -1.4088 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 1.9583 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 1.4723 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 0.0615 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 0.1927 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -2.3182 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 2.1388 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6159 0.0166 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(trifluoromethyl)pyridin-3-yl]ethanol
4.2 InChl
InChI=1S/C8H8F3NO/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-5,13H,1H3
4.3 InChlKey
JGVSFNXTWYOUFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CN=C(C=C1)C(F)(F)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