3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.6718 0.9461 0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 -2.5480 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 -2.8842 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.9677 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 0.2334 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 2.7616 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 -0.1744 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1291 -1.4292 0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2349 -0.5733 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -1.7439 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 0.2161 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 0.7039 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.7381 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 1.8223 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 0.3828 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -0.2933 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 1.0847 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 1.6608 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2059 0.0657 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 1.4435 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 0.9339 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4505 0.0974 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 -0.3346 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 -1.2800 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 2.8172 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -0.9706 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 1.4847 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -3.2873 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -0.3311 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9633 2.1168 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 1.2127 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -2.6677 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 3.5577 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5241 -0.0177 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 0.9897 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0844 -0.7900 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-16-9(17)7-10-11(13(16)19)12(18)14(20)15(22-10)8-5-3-2-4-6-8/h2-7,14-15,17,19-20H,1H3/t14-,15+/m0/s1
4.3 InChlKey
HFDPLPWGKGPTJB-LSDHHAIUSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC=CC=C3)O
4.5 lsomeric SMILES
COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O
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
