3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
4.5199 -0.9118 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 -0.1229 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 3.5161 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 3.8989 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 2.9711 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3042 -1.7798 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3155 -2.3129 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 -2.8247 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -2.0453 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 -0.5687 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -0.1001 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3373 -2.5534 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 -3.0342 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 0.3650 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 1.7334 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 1.2730 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 2.1920 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 2.6887 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 0.7698 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 2.1080 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 0.1015 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -0.2139 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 -0.2165 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -0.8462 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5189 -0.8485 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 -1.1633 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9336 -2.0751 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 -2.6958 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -3.8953 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 -2.2752 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 -2.3554 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 -2.2138 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -3.6145 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -1.9882 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 -4.1169 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 -2.6672 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5730 -2.8394 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 1.6264 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 4.0617 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 0.0267 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 0.0227 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 2.4657 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 -1.0891 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9839 -1.0661 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1671 -1.1627 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 -2.7844 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8869 -2.5635 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 21 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 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-21(2)9-8-13-15(27-21)10-14(22)16-17(23)18(24)19(26-20(13)16)11-4-6-12(25-3)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3
4.3 InChlKey
PPCHTBBOSVKORE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)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
