3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-6.2910 0.9526 -0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9579 1.8428 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -2.3607 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 2.6042 0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 -2.4480 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 -0.4465 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 -0.6641 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 -1.0380 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -1.2397 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 0.7118 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 0.9028 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 -1.2351 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 -1.4928 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 0.4301 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 1.2590 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 1.0901 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -0.5494 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -0.2661 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 1.6745 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 -0.9458 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3445 0.0370 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 1.1814 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 1.3884 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 1.3910 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 -2.2981 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 -2.5674 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 0.4948 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7382 -0.7773 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 2.7285 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6486 -1.6495 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -2.7598 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0723 2.8068 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5020 -0.6732 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1880 -0.4632 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2645 0.6235 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4619 0.4003 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9230 1.9294 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9785 0.8028 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 19 2 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 20 2 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O5/c1-21-12-5-6-13(15(19)10-12)14(18)7-3-11-4-8-17(22-2)16(20)9-11/h3-10,19-20H,1-2H3/b7-3+
4.3 InChlKey
PXZWGNIMAQEYSE-XVNBXDOJSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OC)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
