3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.0633 0.2318 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 -1.9825 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -2.1121 -0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 0.0989 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1920 -0.9980 1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 1.5108 -1.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8974 1.6121 -1.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9104 0.2536 -0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0931 1.1994 0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1054 1.4131 -2.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 2.9912 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 0.2090 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 0.6118 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -0.8764 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -0.4918 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 1.2533 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 1.1696 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -0.9173 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -1.0354 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 1.2123 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 0.6262 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8847 0.1270 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -0.4763 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -3.0075 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7180 -2.6230 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 2.4030 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 0.8930 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7181 -0.6439 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 2.0538 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6578 0.5579 -3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 2.3170 -3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 1.2955 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 3.2597 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 3.0159 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 3.7627 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 -1.6594 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -0.9039 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 2.1004 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 2.0288 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 2.0272 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1229 1.0717 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5759 -0.7218 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6011 -0.4834 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 -3.7736 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 -2.6357 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 -3.4942 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7908 -3.0100 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 -1.8872 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 -3.4721 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
4.3 InChlKey
GMXMKSFJQLFOSO-HIGYNYDNSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
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
