3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
-0.4395 1.1712 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 2.3304 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -0.5211 0.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 -1.0215 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -0.5681 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -0.0280 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 0.1220 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 1.0791 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 -1.3008 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.2680 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 -0.4592 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 0.9132 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -1.4667 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 -0.3597 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 0.1513 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.0398 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9936 0.2655 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 -1.5840 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9882 -1.7127 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -2.1809 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -0.3511 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 -0.6928 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 1.7799 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 -2.4600 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 0.3898 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 0.0498 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0088 0.5924 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 2.2948 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8137 0.3478 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxyphenyl)-2-phenylethanone
4.2 InChl
InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2
4.3 InChlKey
VFQKAJVKZKHVPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=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
