3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.8306 1.7824 0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 3.1040 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 -0.6865 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 -0.8589 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 1.1296 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 -0.1909 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 0.2214 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -2.2822 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 1.2698 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 -0.1956 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 1.8036 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 0.6196 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 0.3474 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1818 -0.3249 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 1.1439 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 0.8716 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 1.1355 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 -0.4632 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 -3.2589 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5804 -1.0337 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 -4.1341 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -0.7051 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -2.4795 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 -2.4589 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0790 -0.7050 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 0.5395 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.0481 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 1.4523 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 0.9751 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 1.6401 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 -1.1249 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 0.5283 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 -3.2554 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4291 -2.0334 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -1.1078 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9940 -0.3971 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 3.3959 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -4.8158 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 -4.1850 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 22 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 17 2 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2-hydroxy-5-prop-2-enylphenoxy)phenyl]propan-1-one
4.2 InChl
InChI=1S/C18H18O3/c1-3-5-13-6-11-17(20)18(12-13)21-15-9-7-14(8-10-15)16(19)4-2/h3,6-12,20H,1,4-5H2,2H3
4.3 InChlKey
LVHHYWFCRQIOJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)C1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)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
