3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
2.6899 -0.1185 -0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4892 0.4377 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 -1.8709 -2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 -3.2814 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0860 -1.6292 1.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -4.3012 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 2.9784 1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 -2.4377 2.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4091 0.1772 2.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 6.3967 -1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 -1.3297 -1.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0187 -2.5389 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -1.4751 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 -1.7568 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 -2.3428 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -1.6232 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 -0.9456 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 0.0871 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 -1.9097 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -1.4609 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -1.7424 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -0.7913 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -1.5945 -3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1562 -0.6613 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -0.9520 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 1.4052 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -3.1867 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 1.6913 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5146 0.6608 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 -2.2288 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -3.3456 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 0.2443 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 1.5679 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 1.5428 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 2.8358 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -1.8440 -4.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 3.6816 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 3.1869 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 3.9831 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 4.8782 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7960 4.3837 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 5.2292 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 -1.2279 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -2.6707 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -3.4529 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 -1.6221 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 -1.3463 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6978 -1.5738 -4.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 2.1644 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5095 0.8902 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 -4.3397 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5347 2.4410 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7535 -2.4950 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -5.0901 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 -0.8792 -4.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 -2.6887 -4.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1284 -1.9588 -4.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 -1.5939 3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 3.4228 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 2.5390 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 4.0418 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 3.8485 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 4.9450 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 5.5324 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 4.6455 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 6.4786 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 24 1 0 0 0 0
5 53 1 0 0 0 0
6 27 1 0 0 0 0
6 54 1 0 0 0 0
7 28 1 0 0 0 0
7 39 1 0 0 0 0
8 30 1 0 0 0 0
8 58 1 0 0 0 0
9 32 2 0 0 0 0
10 42 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 17 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 26 2 0 0 0 0
19 22 1 0 0 0 0
19 27 2 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 32 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
28 29 2 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 52 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
37 40 1 0 0 0 0
37 59 1 0 0 0 0
38 41 2 0 0 0 0
38 60 1 0 0 0 0
39 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
40 42 2 0 0 0 0
40 64 1 0 0 0 0
41 42 1 0 0 0 0
41 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C32H24O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-12,14,27,33-36H,13H2,1-2H3
4.3 InChlKey
FADCDEPVRJSRTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)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
