3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.2847 0.6856 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -2.2046 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 2.8427 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 0.0072 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 2.5299 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -3.1248 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 -0.0796 -2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5933 -0.0268 2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -0.8093 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 0.4671 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 -0.4127 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 -0.0642 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -1.9768 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -0.9721 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 1.5910 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -1.6886 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 0.1540 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 1.4328 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2504 0.0868 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 0.1131 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 0.4151 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 0.4414 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 0.5927 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 -2.5291 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 0.5363 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 0.5829 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.8485 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 -2.9028 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 3.4743 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 0.8919 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 3.2864 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 0.0660 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 0.1345 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 13 2 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
8 20 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dihydroxyphenyl)-5,6,7,8-tetrahydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O8/c16-5-2-1-3-6(17)9(5)8-4-7(18)10-11(19)12(20)13(21)14(22)15(10)23-8/h1-4,16-17,19-22H
4.3 InChlKey
HKOIDIVCPUDLBS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)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
