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
-0.4152 -0.4160 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 -2.6178 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 3.3176 -0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 -2.3959 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 -2.2831 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -0.4036 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 1.0002 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 -0.2477 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.7045 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 0.4108 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 2.1921 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 1.9575 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 -1.3937 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 1.1121 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9539 -1.2863 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 -0.8104 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 1.3529 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -0.0360 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 -1.0878 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 1.0756 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -0.1448 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 2.8303 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 2.0766 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6627 -1.5564 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 2.3056 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6382 0.0581 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 1.8170 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -3.2876 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 -2.1303 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 -2.3047 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 0.3614 0.6362 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 13 1 0 0 0 0
2 28 1 0 0 0 0
3 11 2 0 0 0 0
4 15 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 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 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)-7,8-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
4.3 InChlKey
ARYCMKPCDNHQCL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)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
