3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
0.6523 -0.6062 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.8386 -0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 -0.7665 1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 -2.3097 2.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 -2.0778 -3.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 4.8808 1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 -3.0484 3.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 -0.6982 -3.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 0.9805 -1.4195 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5444 0.1056 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 0.2151 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0866 2.0878 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -0.6794 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.0737 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -1.4925 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 -0.7410 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 -1.5274 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 2.9932 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 2.1871 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -2.3106 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.8755 -3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 -1.3693 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 -2.1942 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 3.9980 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 3.1919 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 4.0974 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -1.2194 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 -0.7681 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 -1.5288 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 -3.2086 -3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -0.6264 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -1.3872 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -0.9358 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 4.7213 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 1.5313 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 0.8938 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -0.2578 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 2.8807 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 1.5183 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -2.7908 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 3.2692 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 4.8777 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 0.4398 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1805 0.0613 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -2.8031 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 -0.5166 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 -1.8839 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 -3.3346 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -3.0909 -4.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -4.0981 -3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 -0.2737 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.6283 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 -0.8251 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 5.5052 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 3.7614 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 4.8733 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 45 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 25 2 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 46 1 0 0 0 0
29 32 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(3-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
4.2 InChl
InChI=1S/C26H22O8/c1-32-16-10-6-9-15(11-16)17(12-20(28)33-2)21-23(29)25(31)24(30)22-18(27)13-19(34-26(21)22)14-7-4-3-5-8-14/h3-11,13,17,29-31H,12H2,1-2H3
4.3 InChlKey
UJJQDONEMFYLNK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C(CC(=O)OC)C2=C3C(=C(C(=C2O)O)O)C(=O)C=C(O3)C4=CC=CC=C4
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
