3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.6680 2.2563 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 2.1604 0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 -1.8495 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 1.0948 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.2576 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 0.3199 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 1.0167 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 0.2848 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4926 -0.4240 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9396 0.3627 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 0.8800 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -1.0276 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2188 0.1630 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 -1.1410 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 -0.3543 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -1.7445 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 -1.1492 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5108 -1.1061 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 2.0081 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 1.4421 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5675 -0.6352 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -0.0702 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 -0.4589 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 0.9437 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 -1.5141 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0816 0.6324 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 -1.7269 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -0.3278 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 -2.7653 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4423 -1.6646 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 2.5095 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1194 -1.2853 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 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 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxyphenyl)-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C15H14O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,18H,6,9H2
4.3 InChlKey
ZUKLXLKVCGZHAA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2)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
