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
-2.3081 2.1245 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -2.6682 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -0.1763 -2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 -0.3611 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.1499 1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 -0.2387 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -0.2714 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -0.1896 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 0.9211 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 -0.1460 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -1.4935 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -0.0697 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 0.8908 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -1.5237 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -0.3316 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 -0.0361 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 -0.0300 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.0374 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 0.0434 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2884 0.0770 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 3.2917 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 0.6384 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -1.0819 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 -1.0748 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 0.7076 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5662 1.7834 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -2.4762 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -0.0659 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 -0.0548 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 0.0631 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2395 0.0743 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 -2.5295 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 3.3855 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 3.3383 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 4.1554 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 0.5502 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 0.1644 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 36 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 11 2 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 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 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxy-6-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O5/c1-21-16-9-12(18)8-15(20)13(16)6-7-14(19)10-2-4-11(17)5-3-10/h2-5,8-9,17-18,20H,6-7H2,1H3
4.3 InChlKey
AQMBVNGTZRFEPF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1CCC(=O)C2=CC=C(C=C2)O)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
