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
-0.5947 -2.1609 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 0.9343 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -1.8959 -1.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4726 1.3813 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 1.2446 -1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -0.8380 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -0.6102 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 -0.2816 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -1.1569 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -0.4971 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 0.5308 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -0.8939 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 -1.0896 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 1.0297 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 1.1620 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 -0.2628 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 0.7653 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 -0.5745 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 1.5448 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 0.7426 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1728 0.9260 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 -0.3808 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 -1.9097 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8495 -1.1001 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5701 0.4629 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 -2.1160 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 1.6626 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 1.9634 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 -0.6093 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7337 -1.2096 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 2.5718 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 0.4052 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -2.0315 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5952 1.0987 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 1.5255 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4858 -0.1185 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0661 0.5533 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
4.3 InChlKey
UPXIBKPHJYQSGP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
-
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
