3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-1.4177 1.1146 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 -0.5874 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 -1.9581 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 2.4405 -0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 -0.8064 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.1592 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 0.4043 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -0.0402 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 0.6216 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 0.2504 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 -1.3189 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 1.0585 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 -1.0342 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 1.1798 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 -1.5032 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 0.8742 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 -0.4067 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 -1.3893 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3630 0.8247 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 -0.4599 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 0.5764 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 1.0002 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -0.7152 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 -0.4489 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 1.2949 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 -2.1788 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 2.0598 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4112 -2.5033 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 1.7689 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -2.3922 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 1.5432 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 -1.5792 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 2.9389 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -1.7299 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 1.0558 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4157 1.2731 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8344 0.2480 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 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 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 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
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C16H16O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
4.3 InChlKey
YQNPVOBVGNGYHD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)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
