3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-5.9354 1.2955 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 -0.5868 2.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -0.2354 -2.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6828 -1.4033 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3298 1.7715 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -2.4234 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 -0.4174 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -0.4945 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -0.1488 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 0.0283 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -1.2040 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 -1.1171 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -1.2517 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 0.8603 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 -0.4565 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 -0.6541 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 0.7004 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 0.5914 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 0.7679 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 1.4577 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 1.0495 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3897 1.8704 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -2.2013 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -2.3086 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 1.4840 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 0.6194 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 0.8153 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 1.1224 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 2.5123 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -0.2950 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 -0.7859 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 -0.8428 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6228 2.0060 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 2.6912 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4359 1.1154 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3948 2.2694 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
6 11 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 18 1 0 0 0 0
10 19 2 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
14 20 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O6/c1-22-15-5-3-9(6-12(15)19)2-4-11(18)16-13(20)7-10(17)8-14(16)21/h2-8,17,19-21H,1H3/b4-2+
4.3 InChlKey
CMFGBLHCLKLQIG-DUXPYHPUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O
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
