3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
4.4188 -0.2995 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -0.9435 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7108 -4.1899 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2887 1.5738 1.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -3.5607 -1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1254 -4.4683 -1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 4.9901 -1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 2.0902 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3590 0.7674 1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 0.6782 1.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9886 -0.6207 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 0.9891 2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 1.8351 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 -1.4032 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -1.0637 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -2.6002 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 0.8248 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 -2.2564 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -3.0323 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 2.4662 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 2.2643 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -3.4000 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 -1.6687 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 -2.8414 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 3.5266 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 3.3246 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 -1.0281 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 3.9557 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 0.2424 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 -1.6916 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 0.8492 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 -1.0847 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 0.1856 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 5.5893 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 0.5144 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 0.3099 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 2.0109 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 -2.5731 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 2.1426 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 1.7890 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 3.9701 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 3.6529 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 -4.6466 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 0.7602 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -2.6788 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -4.3670 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5857 -1.6121 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 6.0517 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 4.8787 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 6.3931 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 2.3964 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8694 0.1626 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 17 2 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 22 2 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 31 1 0 0 0 0
8 51 1 0 0 0 0
9 33 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
25 28 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 44 1 0 0 0 0
30 32 2 0 0 0 0
30 45 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 47 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C25H18O9/c1-32-13-5-2-11(3-6-13)14-9-19(29)33-18-10-17(28)21-22(30)23(31)24(34-25(21)20(14)18)12-4-7-15(26)16(27)8-12/h2-8,10,14,26-28,31H,9H2,1H3
4.3 InChlKey
HLXMXCUBPFOGMH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC(=O)OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)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
