3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-4.5418 -0.9196 0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 1.4725 2.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 -0.1164 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 2.4183 -0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 -1.7607 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 0.6844 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 1.2584 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 0.4757 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 0.8209 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 0.0210 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -0.3914 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 0.2794 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -0.5205 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -0.8357 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 1.0359 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -1.5872 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 0.2843 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -1.0271 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 -1.5923 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 0.3796 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -1.0320 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 -1.3151 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 2.0550 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 -2.6080 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 0.7258 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1318 1.8292 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 -0.6093 -2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 -0.9106 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1526 -1.9484 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -2.4756 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 -2.6435 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 7 2 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxyphenyl)methanone
4.2 InChl
InChI=1S/C14H12O5/c1-19-10-6-11(16)13(12(17)7-10)14(18)8-2-4-9(15)5-3-8/h2-7,15-17H,1H3
4.3 InChlKey
MYEMIGSUACCKND-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)O)C(=O)C2=CC=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
