3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-6.3867 -2.4305 0.6694 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 0.8211 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 1.3146 0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3491 0.6316 0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 2.0964 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 0.8955 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 1.8960 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 -0.0814 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 0.7489 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 0.0140 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 0.5429 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1704 -0.2333 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -0.7587 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 -0.4955 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 -1.2047 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 -0.3745 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 1.0291 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 -1.3513 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 -1.5113 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 0.7949 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0588 -1.7192 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 -0.6246 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 2.3433 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 2.9651 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 1.6761 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 2.8237 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 0.0197 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 1.5019 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -1.5573 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 -1.0850 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 -1.9655 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9497 -0.4892 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 1.6642 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 -2.3747 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 1.8261 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4956 -2.7075 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8933 -0.7339 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
3 17 1 0 0 0 0
4 20 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 16 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 2 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-fluorophenyl)ethoxy]-5-pyridin-3-ylpyridine
4.2 InChl
InChI=1S/C18H15FN2O/c19-17-6-3-14(4-7-17)9-11-22-18-8-5-16(13-21-18)15-2-1-10-20-12-15/h1-8,10,12-13H,9,11H2
4.3 InChlKey
ORFSLMVMPYSSHX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)C2=CN=C(C=C2)OCCC3=CC=C(C=C3)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
