3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.6328 2.0094 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 -1.8227 -0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 -2.6813 -0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 0.5596 -2.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 -0.2292 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1672 0.6016 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2404 0.4776 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -0.3542 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 0.2952 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 -0.6722 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 0.9751 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -1.3675 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 1.6987 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 0.3427 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 1.2989 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 0.0706 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 -1.0413 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 0.2890 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 0.1669 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 -0.1053 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 -0.0572 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 -0.4544 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 2.6057 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 2.3346 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 0.0291 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1982 -1.8297 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 0.2042 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -0.2755 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 -2.7919 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 0.6369 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6892 -0.2165 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 -1.3863 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3384 0.4066 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5258 -0.5695 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3
4.3 InChlKey
OZEVXMDBOINMTC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 蜂胶 |
Propolis |
Apis mellifera ligustica |
7. 相关靶点
8. 相关疾病
