469-28-3 (格梅利诺,Gmelinol)

快速询单

结构式：

格梅利诺MOL文件

CAS号：

469-28-3

中文名称：

格梅利诺

英文名称：

Gmelinol

分子式：

C₂₂H₂₆O₇

分子量：

402.437647342682

格梅利诺(469-28-3)名称与标识符

名称

英文别名：

3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol;NCGC00169510-01;CHEMBL151210;MEGxp0_001305;AKOS040739799;BRD-A78568711-001-01-8;Gmelinol;HMS2269J13;NSC404536;1,4-bis(3,4-dimethoxyphenyl)dihydro-1h,3h-furo[3,4-c]furan-3a(4h)-ol;CHEBI:193020;Compound NP-004446;DTXSID20284289;MLS000863562;3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-uro[3,4-c]uran-3a-ol;SMR000440702;NSC36565;ACon1_001274;Q15720549;469-28-3;SCHEMBL26186889;

标识符

InChIKey：

MEIWPHMJWJAVIY-UHFFFAOYSA-N

Inchi：

1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3

SMILES：

O1CC2C(C3C=CC(=C(C=3)OC)OC)OCC2(C1C1C=CC(=C(C=1)OC)OC)O

格梅利诺(469-28-3)物化性质

计算特性

精确分子量 : 402.16785316g/mol
氢键供体数量 : 1
氢键受体数量 : 7
可旋转化学键数量 : 6
同位素质量 : 402.16785316g/mol
重原子数量 : 29
复杂度 : 545
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 4
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） : 1.9
拓扑分子极性表面积 : 75.6Å²

格梅利诺(469-28-3)相关文献

1. 519. The constitution of gmelinol. Part IV. Stereochemistry and relationships to other lignans
A. J. Birch,M. Smith J. Chem. Soc. 1964 2705
2. A revised structure for neogmelinol: determinations of configurations in tetrahydrofuranoid lignans
A. J. Birch,P. L. Macdonald,Andrew Pelter J. Chem. Soc. C 1967 1968
3. 520. The conversion of gmelinol into neogmelinol
A. J. Birch,B. Moore,E. Smith,M. Smith J. Chem. Soc. 1964 2709
4. Structure of gmelanone—a novel lignan with the 3,6-dioxabicyclo[3,2,1]octane skeleton
L. Ramachandra Row,K. Jagnmohan Rao,V. Kameswara Rao,Andrew Pelter,Robert S. Ward J. Chem. Soc. Chem. Commun. 1974 476
5. The mass spectra of oxygen heterocycles. Part IV. The mass spectra of some complex lignans
Andrew Pelter J. Chem. Soc. C 1967 1376
6. Index pages
J. Chem. Soc. 1964 6261
7. Obituary notices: George Thomas Beilby, 1850–1924; Henry George Smith, 1852–1924
John Read J. Chem. Soc. Trans. 1925 127 955
8. A general synthesis of 2,6-diaryl-3,7-dioxabicyclo[3.3.0]octane lignans applicable to unsymmetrically substituted compounds
Andrew Pelter,Robert S. Ward,Peter Collins,Revuru Venkateswarlu,I. Trevor Kay J. Chem. Soc. Perkin Trans. 1 1985 587
9. Organic chemistry
J. Chem. Soc. Abstr. 1913 104 i1037
10. The chemistry of the lignan group of natural products
R. D. Haworth J. Chem. Soc. 1942 448