3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.6868 1.4765 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 -0.3698 -1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -2.5232 -0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 -1.7357 1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.3361 -0.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1805 -1.1575 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 0.5204 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 0.5754 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 0.2790 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 0.8295 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 0.3128 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -1.0221 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 1.3620 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -1.2453 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -0.9591 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 1.0906 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 1.1388 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 -0.1649 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4042 -1.4531 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 0.5965 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0674 -0.6754 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6822 0.7883 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 1.4546 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7039 -0.2660 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -0.3685 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 1.3792 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 -1.8662 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 2.3806 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 2.0252 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7715 -2.4451 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 1.1962 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -1.2694 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 2.7204 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 -2.4902 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9484 1.4047 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 1.3599 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6211 0.4395 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3677 -2.0497 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-hydroxy-4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O6/c1-22-15-5-3-9(6-12(15)19)2-4-11(18)16-13(20)7-10(17)8-14(16)21/h3,5-8,17,19-21H,2,4H2,1H3
4.3 InChlKey
RWKSTZADJBEXSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O)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
