3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-1.8184 2.2477 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2596 -1.6189 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 0.7207 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9653 -2.0407 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 1.1970 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 0.2944 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6836 0.4467 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2642 0.3053 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3045 -0.1066 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 1.0486 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4655 -0.3893 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5058 -0.8012 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0863 -0.9426 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 0.2421 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 -0.0493 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5036 0.6718 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 0.0065 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 0.8185 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 0.6536 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -1.4358 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -1.3800 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8408 0.0791 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -2.1011 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7192 2.1337 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3699 1.7037 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 2.0036 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -0.5031 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -0.1714 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7888 0.7302 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 -0.0048 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 -0.4963 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9794 -1.2277 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7102 -0.8161 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 1.7476 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 1.7204 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5098 -2.0361 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 1.8815 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7396 -0.9771 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 -3.1811 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5466 -1.9327 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8096 -2.9925 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7186 2.5395 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3608 2.5936 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1010 2.3988 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one
4.2 InChl
InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3/b4-2+,5-3+
4.3 InChlKey
VJBQUBGTUNBGDY-ZUVMSYQZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC=CC(=O)CCC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C=C/C(=O)CCC2=CC=C(C=C2)O)O
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
