3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
3.8903 -0.4892 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 0.9686 1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 2.8137 -0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -0.4261 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2943 1.2828 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 -3.3963 -0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 -1.7789 1.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 -4.2469 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 -4.8467 -1.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 5.8497 -0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 0.7826 0.7024 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0182 1.9302 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0659 0.8324 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 1.8323 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 0.4672 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 -0.6193 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1910 0.7692 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 0.9414 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4261 0.2597 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -1.9191 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 0.9237 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 0.8149 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.9871 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9273 -1.0415 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 -2.1285 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 0.0715 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 0.4488 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 -2.2994 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 -1.3758 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -1.7734 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 1.8640 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 -3.6824 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2148 -2.6286 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -4.5356 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 -4.0100 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 2.6990 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.3686 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 4.0387 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 3.7082 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 4.5432 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 0.8477 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 2.8946 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.8975 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 0.6758 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 0.9915 3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 -2.7688 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 0.7776 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 1.0714 3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9808 -1.2040 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -2.2213 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8549 2.1375 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -5.6124 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 2.3237 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 1.7320 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5233 -3.3565 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 4.6839 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2120 4.0892 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 -3.5621 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 -5.7663 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 6.0264 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 14 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 19 1 0 0 0 0
5 51 1 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 29 2 0 0 0 0
8 32 1 0 0 0 0
8 58 1 0 0 0 0
9 35 1 0 0 0 0
9 59 1 0 0 0 0
10 40 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 23 2 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
30 33 2 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 50 1 0 0 0 0
34 35 2 0 0 0 0
34 52 1 0 0 0 0
36 38 1 0 0 0 0
36 53 1 0 0 0 0
37 39 2 0 0 0 0
37 54 1 0 0 0 0
38 40 2 0 0 0 0
38 56 1 0 0 0 0
39 40 1 0 0 0 0
39 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H20O10/c31-16-5-1-15(2-6-16)29-30(28(37)27-21(35)10-18(33)12-25(27)40-29)38-19-7-3-14(4-8-19)23-13-22(36)26-20(34)9-17(32)11-24(26)39-23/h1-12,23,31-35H,13H2
4.3 InChlKey
LYCITTYNRZICCB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)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
