3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.1123 1.5309 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -1.1555 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0939 1.8825 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 2.1933 -0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 -2.5388 -0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0905 0.8627 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 0.0831 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 0.4790 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 1.0160 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 1.1879 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 0.4847 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.5670 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 -1.2454 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 2.1009 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 -0.0765 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 1.7492 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 -0.4282 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 -0.3213 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 -2.1338 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 -1.6718 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 0.1185 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8416 -1.6340 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9283 -3.0504 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 0.0613 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 -0.2813 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 -1.6428 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 3.0872 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -0.8058 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 2.4755 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -1.4209 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 0.0447 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -3.1842 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5304 -0.9879 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1039 -1.6163 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2629 2.3673 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9407 -3.4483 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 -3.7035 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6496 -3.0854 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5646 -2.0495 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 9 2 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 21 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
4.2 InChl
InChI=1S/C17H16O6/c1-2-22-17(21)11-3-6-13(7-4-11)23-10-16(20)14-8-5-12(18)9-15(14)19/h3-9,18-19H,2,10H2,1H3
4.3 InChlKey
OWTLDMOMHZQGCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)OCC(=O)C2=C(C=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
