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
0.0457 1.0931 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -2.4808 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 -1.3225 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 -2.5230 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -0.1725 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3238 1.0308 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -0.0937 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -1.3194 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 0.1148 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -0.1745 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 2.2422 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 1.0383 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 2.2443 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 0.2051 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 0.2223 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 0.4022 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 0.4195 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 0.5094 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 3.1859 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 1.0521 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 3.1863 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 0.1238 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 0.1546 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 0.4723 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 0.5031 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 0.6630 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 -2.2676 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -2.0979 -0.0090 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 9 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
13 21 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
3,5-dihydroxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H
4.3 InChlKey
QHYWQIVTVQAKQF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=CC=C3O2)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
