3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-4.1418 -1.0759 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 -2.1667 -0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -0.2064 2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8844 2.4778 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 1.7513 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7657 0.4352 0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 -0.1382 -0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5368 0.7549 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 -0.6036 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8615 1.3235 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 -0.4718 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 -0.4180 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5969 1.7484 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 0.1790 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 1.1475 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -1.1743 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 -1.5682 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2372 0.5729 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -0.5354 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 -1.7888 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 -0.2817 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 -0.1503 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 -0.1714 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8002 0.0903 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6816 0.0693 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 0.2002 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 2.0597 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3630 -1.5338 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 0.1287 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 0.2003 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 -0.2298 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3419 -1.4712 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 2.8071 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 -2.6249 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 -2.6717 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -0.4270 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 2.6144 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -0.2323 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 -0.2699 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 0.1906 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 0.1541 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 0.4976 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 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 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H16O6/c1-20(10-21)7-6-13-15(26-20)8-16-17(18(13)23)19(24)14(9-25-16)11-2-4-12(22)5-3-11/h2-9,21-23H,10H2,1H3
4.3 InChlKey
OVLQTBOVUNAVGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO
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
