3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.5132 1.6071 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -1.1270 1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4759 2.1955 1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 -0.0339 -0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8759 -0.6650 -0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 0.7918 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1631 1.1433 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 0.4134 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 -0.2997 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -0.2689 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 0.6960 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 1.1351 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -0.6706 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 -1.1672 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 0.7839 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 0.7731 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 -0.1110 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 -1.0326 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 -1.0872 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -0.3108 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7835 -0.9814 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 -1.7837 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 1.6593 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 0.3017 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 1.9546 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -1.2511 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -1.9242 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 1.5416 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9340 1.3302 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -1.8856 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -1.8117 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 2.5705 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -0.7748 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 -2.0065 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 -0.8602 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 -2.7049 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9538 -1.5933 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2833 -1.9233 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 32 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 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 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 20 2 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 30 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
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
3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3
4.3 InChlKey
DGASCIUHCLOTGU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)OC)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
