3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-4.5479 0.6404 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -1.5469 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 3.2762 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 2.0584 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4357 -0.4502 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 -0.6156 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -0.5182 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 0.6414 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -1.8542 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -0.3958 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -1.8156 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 0.8689 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1357 -0.6030 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1427 -0.6230 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 1.9031 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 2.0203 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0694 0.9815 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -0.2943 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -1.4306 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -0.3350 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -0.3587 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 -0.3502 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3857 -0.3975 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 -0.3890 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 -0.4126 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -2.8221 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 -2.7298 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7721 -1.4925 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 0.2835 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5210 -0.5528 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5330 -0.5874 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 0.2633 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 -1.5132 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 2.7984 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -2.4188 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 -0.3462 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 -0.3311 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3057 3.2398 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 -0.4154 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 -0.4002 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7561 -0.4622 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
4.3 InChlKey
ZSYPWSSGRVZENH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)C
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
