3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-0.5489 1.1525 2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -1.9374 1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 2.4243 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 -0.8414 -1.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 0.1833 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 0.4086 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -0.0284 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 0.6378 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 0.2525 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 -1.0292 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 1.1666 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -1.3139 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 1.0651 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -1.3969 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 0.7990 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 -0.4827 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 -1.5100 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 0.8689 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5286 -0.4186 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 1.0376 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -0.6793 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -0.4575 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 1.2877 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -2.1701 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 2.0720 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -2.3975 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 1.5054 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -2.5125 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7714 1.7188 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -0.5713 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 -1.5504 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 2.9111 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6760 -1.7607 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 18 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-phenyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C15H14O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,16,18-19H,6-7H2
4.3 InChlKey
QWQGMMRHTWIOGH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)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
