3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-1.6645 1.2547 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -0.2711 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -2.0273 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 -0.8063 -1.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -0.2875 -2.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4763 0.6434 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 2.3589 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -0.0219 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 -0.3340 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 1.9922 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 -1.0419 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 3.2417 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 3.1246 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 0.7320 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -0.7498 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 -1.6746 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -2.3753 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 -2.6916 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 -0.6283 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -0.2929 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 -0.5631 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 -0.1323 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 -0.1404 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 0.1818 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 0.1740 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 0.3349 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7490 2.7976 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 3.5327 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 4.1530 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 2.6962 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 2.4942 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 4.0305 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 3.4136 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 0.5090 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 -3.1804 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -3.7354 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -0.6217 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 0.3076 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 0.2930 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 -2.9962 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -0.4836 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 0.7118 -0.1754 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 21 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 26 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-4-one
4.2 InChl
InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3
4.3 InChlKey
RIDRQWKYWXHAOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O)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
