3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.0948 0.8390 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -2.5420 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 -3.0333 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5520 2.4715 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -0.7449 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 0.5561 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -0.2165 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -1.5158 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 0.2252 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -1.8694 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -0.9728 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 1.6396 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 1.4162 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1895 0.1126 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 0.4270 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8694 0.4419 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 0.8447 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2002 0.8598 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 1.0612 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 -1.9803 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 2.6561 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 -0.0715 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 0.2629 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 0.2894 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 1.0017 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 1.0284 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9079 1.3865 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -2.1784 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 2.1346 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 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-phenylchromen-4-one
4.2 InChl
InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H
4.3 InChlKey
UWQJWDYDYIJWKY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)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
