3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.3602 -0.7859 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 2.6709 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 3.0104 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 -2.6617 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 -1.0738 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 0.6940 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4785 0.3174 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -0.5776 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -0.0463 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 1.5955 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 1.8691 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 0.8458 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -1.7079 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 -1.5607 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -0.2099 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -0.2281 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 -0.2863 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9401 -0.5549 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 -0.5734 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 -0.7366 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 1.8294 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 -2.7017 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -0.0722 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -0.1048 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 -0.1617 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4596 -0.6794 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -0.7139 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 2.3575 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 -2.3757 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2383 -1.1447 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 19 2 0 0 0 0
16 24 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 20 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
4.3 InChlKey
OBWHQJYOOCRPST-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)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
