瑞香替西 | 83327-22-4
中文名称:
瑞香替西
英文名称:
DAPHNETICIN
CAS No.:
83327-22-4
分子式:
C2 0 H1 8 O8
分子量:
386.352126598358
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:瑞香替西结构式
名称和标识符
InChIKey
QLFQDIADUIVNRF-CRAIPNDOSA-N
Inchi
1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1
SMILES
C([C@@H]1[C@@H](C2C=C(OC)C(O)=C(OC)C=2)OC2C(=C3OC(=O)C=CC3=CC=2)O1)O
别名信息
- 英文别名 -
DAPHNETICIN
9H-pyrano[2,3-f]-1,4-benzodioxin-9-one, 2,3-dihydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-, (2R,3R)-
2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-hydroxymethyl-2,3-dihydro-1,4,5-trioxophenanthren-6-one
(2R,3R)-2,3-Dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one (ACI)
9H-Pyrano[2,3-f]-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R-trans)- (ZCI)
Daphneticin
DTXSID80232266
(2R,3R)-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CHEMBL584162
CHEBI:4320
Q27106335
Iso-Daphnetin
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
83327-22-4
(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H-[1,4]dioxino[2,3-h]chromen-9(3H)-one
BDBM50198189
AKOS040763762
AC1L4JR8
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-
C09924
coumarinolignoid
物化性质
实验特性
溶解度
几乎不溶 (0.054 g/L) (25 ºC),
密度
1.403±0.06 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量
386.10016753 g/mol
氢键供体数量
2
氢键受体数量
8
可旋转化学键数量
4
同位素质量
386.10016753 g/mol
重原子数量
28
复杂度
581
同位素原子数量
0
确定原子立构中心数量
2
不确定原子立构中心数量
0
确定化学键立构中心数量
0
不确定化学键立构中心数量
0
共价键单元数量
1
疏水参数计算参考值(XlogP)
2.1
拓扑分子极性表面积
104Ų
分子量
386.4
相关文献
1.
Application of the SINEPT pulse programme in the structure elucidation of coumarinoligans
Lee-Juian Lin,Geoffrey A. Cordell J. Chem. Soc. Chem. Commun. 1986 377
2.
Synthesis of coumarinolignans through chemical and enzymic Oxidation
Lee-Juian Lin,Geoffrey A. Cordell J. Chem. Soc. Chem. Commun. 1984 160
3.
Fast and effective identification of the bioactive compounds and their targets from medicinal plants via computational chemical biology approach
Shoude Zhang,Weiqiang Lu,Xiaofeng Liu,Yanyan Diao,Fang Bai,Liyan Wang,Lei Shan,Jin Huang,Honglin Li,Weidong Zhang Med. Chem. Commun. 2011 2 471
4.
Coumarins
R. D. H. Murray Nat. Prod. Rep. 1989 6 591
5.
Enzyme-mediated H2O2 oxidation of (E)-stilbene-3,4-diol
Dervilla M. X. Donnelly,Francis G. Murphy,Judith Polonski,Thierry Prangé J. Chem. Soc. Perkin Trans. 1 1987 2719
6.
Index pages
J. Chem. Soc. Chem. Commun. 1984 A001
7.
Lignans, neolignans, and related compounds
D. A. Whiting Nat. Prod. Rep. 1987 4 499
8.
Lignans, neolignans, and related compounds
D. A. Whiting Nat. Prod. Rep. 1990 7 349
9.
Index pages
Nat. Prod. Rep. 1987 4 I1
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