3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-4.4019 -0.7802 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -2.0452 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 2.2721 1.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 1.5647 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1956 0.9122 -1.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 0.2103 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -2.0390 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -0.5484 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -1.4719 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 0.7016 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 -1.1244 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -3.0235 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 0.1274 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5131 -2.7652 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 1.0427 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 -1.7040 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7357 -2.6602 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 1.6834 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 0.4796 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 -0.5615 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 2.5905 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 -1.7163 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -0.3609 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4065 2.7517 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 0.1859 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 -0.7133 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5621 1.9637 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7741 3.6781 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 0.3794 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5616 -0.5198 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2415 0.0265 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 2.3322 -1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4157 -0.8684 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 -3.9879 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 -3.5008 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -2.5982 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1869 -1.2060 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 -1.0057 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1283 -2.8679 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 -1.9673 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 -3.5951 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 1.1616 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 2.3246 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 3.1939 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -2.5462 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 2.3868 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 0.4642 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -1.1391 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 1.1190 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2167 2.6258 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1523 1.5443 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 4.2372 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1827 3.1131 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 4.4033 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1003 -0.7960 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3358 2.8046 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 2.6015 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8836 2.6939 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4605 -0.5668 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 -1.0963 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2386 -1.7574 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 46 1 0 0 0 0
4 19 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 31 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C27H28O6/c1-15(2)7-9-17-23(28)22-24(29)19(16-8-10-20(30-5)21(13-16)31-6)14-32-26(22)18-11-12-27(3,4)33-25(17)18/h7-8,10-14,28H,9H2,1-6H3
4.3 InChlKey
LQYJACCCVUEHFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)OC)OC)C=CC(O2)(C)C)C
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
