3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.0453 0.6360 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 0.4391 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 -1.8908 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 2.8474 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 -3.0140 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2626 0.3037 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 2.2662 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 -0.6792 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 0.5366 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -0.5243 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 -0.3041 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 -0.7206 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 -1.9131 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -1.7527 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 1.7213 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 0.4660 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 1.6843 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 0.8893 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -1.2885 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 1.0970 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 0.1120 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 -1.0807 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2732 0.2905 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0712 -0.1213 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 -2.6567 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 2.6714 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 1.6671 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5782 -2.2216 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 -1.8500 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -2.6406 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 2.6466 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -0.6726 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3427 0.3213 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0385 1.1061 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5996 2.2588 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1108 0.1342 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 0.3881 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 -1.2056 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
4.3 InChlKey
VCWFILUULGOFCD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)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
