3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
6.1196 1.2522 0.3105 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 1.7117 0.6540 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -2.7345 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 2.6999 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 -2.3017 -0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 -0.5707 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9270 -1.3900 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 0.8019 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 1.3550 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 -1.1309 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -0.8369 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3856 0.5357 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -0.3954 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6361 -0.4739 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -1.1370 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -1.0740 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 0.9950 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 -0.3623 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 1.7069 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5015 1.0282 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 -3.1951 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 3.5160 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 1.4631 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 -2.1460 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0234 -1.4847 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 0.5190 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 -2.1567 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 1.5605 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 -0.8901 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 2.7889 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2962 -4.2802 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -2.9654 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -2.7467 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 3.1727 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 3.5177 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 4.5386 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-bromo-2,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H14BrFO3/c1-21-16-10-14(18)17(22-2)9-12(16)5-8-15(20)11-3-6-13(19)7-4-11/h3-10H,1-2H3/b8-5+
4.3 InChlKey
ZXMIFRJYIRYWTC-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C=CC(=O)C2=CC=C(C=C2)F)OC)Br
4.5 lsomeric SMILES
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)F)OC)Br
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
