3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.3003 0.7525 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 -2.6973 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -3.1028 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -2.2527 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 2.4571 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5166 1.2622 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -0.3641 -0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7978 -1.5943 0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5720 -0.8094 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 -1.9514 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 0.4777 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 0.0716 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 -1.0095 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 0.0871 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 1.5723 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 1.3758 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 0.1350 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 0.4082 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 -0.1131 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 0.5354 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 0.8087 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 0.8723 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5405 3.0788 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -0.5857 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -1.4237 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 2.5780 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 -0.1245 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 0.3758 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -3.4330 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 -0.1554 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7961 0.6889 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 -1.0402 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 0.5828 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 1.0707 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -2.9317 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 3.8974 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 2.3681 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 3.4919 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6697 1.4565 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 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
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-8-11(22-2)7-12-13(14(8)19)15(20)16(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1
4.3 InChlKey
MGHMBAZWBKOORJ-DLBZAZTESA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC
4.5 lsomeric SMILES
CC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)OC
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
