3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-7.3118 1.6329 0.0251 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3031 1.6377 -0.0262 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -2.5058 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 -0.3860 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -0.3781 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -1.0846 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -1.0894 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 0.9554 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 0.9533 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 -1.0283 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 -1.0285 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -0.4690 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -0.4663 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 1.6341 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9703 1.6345 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0848 -0.3495 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0804 -0.3473 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -1.2809 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1413 0.9817 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1340 0.9842 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 -2.1702 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 -2.1745 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 1.5040 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 1.4986 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 -2.0660 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -2.0658 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 0.6083 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 0.6103 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 2.6689 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 2.6694 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9898 -0.8570 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9866 -0.8532 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
6 21 1 0 0 0 0
7 13 2 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 17 2 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4E)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
4.2 InChl
InChI=1S/C17H12F2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12H/b11-5+,12-6+
4.3 InChlKey
BNHFGYIPXPENKA-YDWXAUTNSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)C=CC2=CC=C(C=C2)F)F
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)/C=C/C2=CC=C(C=C2)F)F
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
