3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.1702 1.4842 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 1.8172 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5296 -0.3325 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -2.1695 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4797 0.0308 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 -0.8851 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.3850 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 0.1567 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 -1.0660 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 0.1232 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 0.5778 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 -1.9700 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1784 -0.5035 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 1.3075 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -1.7745 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 -0.1001 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 0.3152 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -0.1312 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4497 0.2840 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 0.0608 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0491 2.6432 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -0.4880 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1580 0.2346 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -2.9673 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 2.2583 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 -2.6191 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 -0.2523 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 0.4895 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9114 -0.3056 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 0.4405 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 2.1769 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 3.5972 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 2.8358 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2976 -0.3129 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 0.2405 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 -1.5045 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2318 0.1783 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 -0.5588 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9624 1.2328 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 9 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-17-13(16(14)19)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3
4.3 InChlKey
CRZCBRQLDFFZHO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)OC
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
