3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-3.3079 -0.4256 0.3791 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -0.7290 0.8456 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 0.7521 -0.7294 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 -0.4922 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 -2.6844 -0.9538 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 -0.4929 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 0.1844 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 -1.9760 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 0.2157 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 1.5704 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 1.6018 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 2.2790 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 0.1966 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 -2.2801 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -2.3026 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 2.1343 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 2.1531 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 3.3574 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 -3.6889 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -2.4907 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 0.9451 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(difluoromethoxy)-6-fluorophenyl]methanamine
4.2 InChl
InChI=1S/C8H8F3NO/c9-6-2-1-3-7(5(6)4-12)13-8(10)11/h1-3,8H,4,12H2
4.3 InChlKey
PNMHMPGHBYONJG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)CN)OC(F)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