3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-0.2306 0.5664 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 -3.0932 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7317 0.1696 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 2.6067 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 1.7789 1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 0.4588 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 -0.8001 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 0.4222 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -0.5556 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -0.2872 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 -1.9907 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -1.7836 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -0.8879 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 1.5668 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3737 0.2585 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 1.4833 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.6288 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -0.9492 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 0.8828 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 -0.6954 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 0.2205 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7315 -2.6444 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0867 -1.8394 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 2.5186 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 1.1448 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -1.6629 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 -1.2175 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9806 -0.7517 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 3.3583 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 2.1376 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 -0.0881 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-6,16,18-20H
4.3 InChlKey
GGHXUACYEVVMIT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=CC(=C(C=C3O2)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
