3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-0.0623 -1.4465 -1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 1.3071 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -1.4289 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 2.6660 0.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 2.2589 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 0.9676 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 0.4799 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 0.6265 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 1.3433 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 0.1135 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 -0.7515 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 1.3183 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 0.6321 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -0.7459 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 -1.4376 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 1.0768 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -1.1896 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0217 0.7371 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 -1.5293 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2126 -0.5659 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -2.8516 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5888 1.2549 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -2.8354 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 1.8589 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 0.2061 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 -0.3789 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 1.2581 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 -2.5031 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 2.0958 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 -1.9481 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 1.4873 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3732 -2.5437 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1303 -0.8303 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9160 2.9669 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -3.2387 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -3.0792 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -3.3626 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 2.2109 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 0.4656 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 1.1060 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 -3.2128 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -3.3505 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 -3.0669 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3
4.3 InChlKey
NFGKDMWKUSDLNS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)OC)OC
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
