3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
5.7309 1.2566 0.7936 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3699 -2.3321 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 -1.4467 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 -0.6717 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 2.7353 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 0.9476 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 0.7580 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 -0.4337 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 -0.9818 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 1.5197 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 1.7807 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 1.5455 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 1.3871 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -0.6115 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 -0.1485 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 0.8459 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1103 1.2327 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6139 -0.7229 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 0.6467 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -1.3519 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -3.1127 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6851 -2.8423 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -1.0556 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 2.5726 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 2.8595 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 2.4522 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -1.1331 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -0.1855 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 1.8931 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 -2.4096 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1597 0.0530 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 -4.1617 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 -3.0184 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -2.8939 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6802 -3.2605 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4526 -3.0237 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 -3.3585 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
10 24 1 0 0 0 0
11 17 2 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 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
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H15FO4/c1-21-16-8-5-12(10-13(16)18)14(19)6-3-11-4-7-15(20)17(9-11)22-2/h3-10,20H,1-2H3/b6-3+
4.3 InChlKey
YYAIFDXWRNNHAW-ZZXKWVIFSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)O)OC)F
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)OC)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
