3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
2.5850 0.5397 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -0.5008 0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -1.2668 2.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 -4.1060 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4631 -1.5980 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1173 -2.7779 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5775 -0.2047 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 -1.1636 -3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 6.7030 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5242 0.8605 0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 -1.7614 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 -1.4368 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 -0.7516 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -1.3623 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -1.0764 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -1.0489 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 -1.1997 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -3.0945 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 -0.8116 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 -0.8871 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 -2.4099 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 -3.4179 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 0.0079 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 1.5649 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 -0.9645 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 1.3795 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -0.4120 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 -0.6247 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 2.9123 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 -0.0784 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 4.0196 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 3.0854 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5938 -0.5561 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 0.7167 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 -0.0634 3.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0581 -4.6709 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 5.2920 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 4.3578 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 5.4611 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9221 -0.2405 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2056 1.0324 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2279 0.5539 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 -0.7032 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 -4.4584 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 2.1800 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 -0.5427 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -1.5265 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 3.9272 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 2.2450 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 -1.9979 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 -1.1954 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1001 1.1102 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 -0.1684 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 0.0853 4.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 0.8155 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -4.3113 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -4.4331 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -5.7577 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6268 6.1430 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 4.4836 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7101 -0.6236 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4378 1.6528 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 7.3461 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0971 0.4470 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 14 1 0 0 0 0
5 47 1 0 0 0 0
6 21 1 0 0 0 0
6 50 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 39 1 0 0 0 0
9 63 1 0 0 0 0
10 42 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 37 1 0 0 0 0
31 48 1 0 0 0 0
32 38 2 0 0 0 0
32 49 1 0 0 0 0
33 40 1 0 0 0 0
33 51 1 0 0 0 0
34 41 2 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 39 2 0 0 0 0
37 59 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
40 42 2 0 0 0 0
40 61 1 0 0 0 0
41 42 1 0 0 0 0
41 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C32H22O10/c1-39-24-13-20(36)27-19(35)11-23(16-5-9-18(34)10-6-16)42-32(27)30(24)29-25(40-2)14-26-28(31(29)38)21(37)12-22(41-26)15-3-7-17(33)8-4-15/h3-14,33-34,36,38H,1-2H3
4.3 InChlKey
QPFBVCAQCZYOIT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)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
