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
-2.5985 0.8703 -2.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 2.3813 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0274 -1.5952 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1839 -1.6819 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 1.3068 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 0.3954 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 0.5337 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 1.1450 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 0.3554 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 0.4115 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 0.0081 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -0.3626 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2143 -0.7098 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 -0.8952 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -0.9700 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 1.0898 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 -1.6736 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 0.3864 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 -0.9953 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 1.8003 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 2.1387 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -0.0988 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 -0.3694 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 0.1440 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 -0.5034 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -1.1228 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -1.5396 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 2.1657 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 -2.7498 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9767 0.9200 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 1.0849 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3355 -1.6255 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9845 -2.6254 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
2 8 2 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 19 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 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C15H14O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-3,5-7,9,16-17,19H,4,8H2
4.3 InChlKey
IVBQZFJZIGYXMK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)CCC2=C(C=C(C=C2)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
