3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.0126 -0.7664 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 2.7671 0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 3.0115 -0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2342 -0.8750 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -0.4177 2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.7189 -2.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3225 -2.7323 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2604 0.3732 0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6474 1.6313 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2097 0.0395 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 1.8887 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 0.6841 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 -0.5733 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -0.1903 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -0.0373 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 0.7983 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -1.7222 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -0.3440 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 -0.4970 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 -0.5740 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -1.6112 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 -0.3533 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 0.2191 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 0.5203 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 1.5240 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -0.1433 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 0.1415 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 1.7679 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 -2.7019 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 3.5123 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 -0.2639 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 -0.2289 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -0.6212 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -3.5132 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 0.7746 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1070 0.8872 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1416 -0.1809 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 22 2 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O7/c1-22-16-10(18)4-7(5-11(16)19)15-14(21)13(20)9-3-2-8(17)6-12(9)23-15/h2-6,14-15,17-19,21H,1H3/t14-,15+/m0/s1
4.3 InChlKey
AFCZAKZBCYSVSS-LSDHHAIUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1O)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)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
7. 相关靶点
8. 相关疾病
