3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-3.9226 0.0206 1.0371 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -1.0480 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 1.2722 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 0.5963 -2.4469 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 -0.0311 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 -0.0159 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 0.1929 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 -0.2109 1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -2.3478 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 1.5462 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 0.2065 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 -0.1973 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 0.0113 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -3.3502 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 2.9337 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 0.4215 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -0.2173 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 0.3449 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2459 -0.3751 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -2.3733 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 -2.6118 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 1.4968 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 0.8060 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -0.3495 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -3.3314 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -3.1030 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -4.3629 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 3.0079 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 3.6836 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 3.1783 -0.1854 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 9 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 16 3 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 2 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(diethoxymethyl)-2-fluorobenzonitrile
4.2 InChl
InChI=1S/C12H14FNO2/c1-3-15-12(16-4-2)9-5-6-11(13)10(7-9)8-14/h5-7,12H,3-4H2,1-2H3
4.3 InChlKey
PWINDASCTDSVAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C1=CC(=C(C=C1)F)C#N)OCC
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
