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
-4.4882 0.2781 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -1.1336 2.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 0.4265 -2.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 -2.1850 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 -1.6468 -0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -0.6672 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -0.0109 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 -1.0069 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 -0.7494 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 -0.2804 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -0.0327 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 0.0412 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4472 -0.4280 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 -0.3623 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 1.3091 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 0.6065 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 2.2779 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 1.9264 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 1.6375 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 -0.2257 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -0.4840 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 1.6302 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 0.3472 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 3.3058 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7609 2.6808 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -1.1232 3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 0.4206 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 1.7270 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4477 2.2962 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 1.9379 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6751 -1.6980 -0.5698 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 12 1 0 0 0 0
3 27 1 0 0 0 0
4 8 2 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 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
(2,5-dihydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
4.2 InChl
InChI=1S/C14H12O5/c1-19-13-7-11(16)9(6-12(13)17)14(18)8-4-2-3-5-10(8)15/h2-7,15-17H,1H3
4.3 InChlKey
XHNFQUHVRWGKJG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2O)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
