3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.2885 -0.5932 -0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -2.6507 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 2.8067 -0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -2.1831 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 0.3951 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 2.5072 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 3.2828 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 -0.7953 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 -1.3556 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 1.0047 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.2985 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 0.4507 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -1.3719 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 1.2458 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 2.1178 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 1.7554 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -1.1356 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 0.1709 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 -0.0214 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 -0.1884 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 -0.3034 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 -0.6369 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 -0.7519 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 -0.9185 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -3.3264 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 3.2488 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 -3.0250 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7664 0.5699 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 0.0234 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 -0.1791 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -0.9695 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 3.1663 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 -2.8039 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 -4.3331 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 -3.4097 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 3.5931 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 2.4772 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 4.0995 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6746 -2.5036 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -3.3507 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5034 -3.9146 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8337 0.7434 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -0.3274 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 1.4374 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -0.5521 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8370 -1.4127 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 15 2 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
17 18 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
21 30 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O9/c1-24-16-12(22)11-13(23)17(25-2)19(27-4)18(26-3)15(11)28-14(16)8-5-6-9(20)10(21)7-8/h5-7,20-21,23H,1-4H3
4.3 InChlKey
WQDGAXUSPJAKPY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OC)OC
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
