3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.7081 -2.4535 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8905 1.1131 -0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3115 1.8860 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 -1.5204 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 -0.5387 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -0.8180 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -1.2150 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -0.4104 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 -0.6455 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -0.3416 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0521 0.0033 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0984 0.3074 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 0.4796 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 0.9728 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 -1.0219 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 1.7445 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 -0.2501 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1787 1.1332 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4877 1.5750 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 -2.0676 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 -2.2866 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -0.0250 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 0.2037 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -1.0108 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -0.4691 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 0.1352 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 0.6528 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 1.4919 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -2.0974 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8558 2.8215 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2337 -0.7382 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 2.0530 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7281 0.7445 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 2.3384 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 1.3006 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O3/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-3,5-10,17H,4,11H2,1H3
4.3 InChlKey
JVMGQWYUVBIJAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC(=O)C2=CC=C(C=C2)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
