4374-93-0 (脱氧胡麻酮,Deoxyhumulone)

快速询单

结构式：

脱氧胡麻酮MOL文件

CAS号：

4374-93-0

中文名称：

脱氧胡麻酮

英文名称：

Deoxyhumulone

分子式：

C₂₁H₃₀O₄

分子量：

346.460506916046

脱氧胡麻酮(4374-93-0)名称与标识符

名称

英文别名：

3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one;1-Butanone, 3-methyl-1-(2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-;3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one;DTXSID20195922;3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone;2G8GOM6DZY;3-METHYL-1-(2,4,6-TRIHYDROXY-3,5-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)-1-BUTANONE;Desoxyhumulone;1-BUTANONE, 3-METHYL-1-(2,4,6-TRIHYDROXY-3,5-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)-;4-Deoxy-humulone;UNII-2G8GOM6DZY;Deoxyhumulone;SCHEMBL6125217;3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone;4374-93-0;{3,5-bis(3-methyl-2-butenyl)-2,4,6-trihydroxyphenyl} (2-methylpropyl) ketone;3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9CI;4-Deoxyhumulone;CHEBI:134345;Humulone, 4-deoxy-;1-Butanone, 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-;DEOXYHUMULONE, 4-;3,5-diprenylphlorisovalerophenone;diprenylphlorisovalerophenone;

标识符

InChIKey：

NQYBQBZOHCACCR-UHFFFAOYSA-N

Inchi：

1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3

SMILES：

OC1C(C/C=C(\C)/C)=C(C(C/C=C(\C)/C)=C(C=1C(CC(C)C)=O)O)O

脱氧胡麻酮(4374-93-0)物化性质

实验特性

PSA : 77.76

计算特性

精确分子量 : 346.2145
氢键供体数量 : 3
氢键受体数量 : 4
可旋转化学键数量 : 7
同位素质量 : 346.21440943g/mol
重原子数量 : 25
复杂度 : 464
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 : 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） : 6.2
拓扑分子极性表面积 : 77.8Å²

脱氧胡麻酮(4374-93-0)相关文献

1. The synthesis of some novel deoxyhumulone analogues. Observations on the air-oxidation of 2′,4′,6′-trihydroxy-3′-isopentyl-5′-(3-methylbut-2-enyl)isovalerophenone and its corresponding humulone derivatives
Martin R. Cann,Anne-Marie Davis,Patrick V. R. Shannon J. Chem. Soc. Perkin Trans. 1 1984 1413
2. Allyl and prop-2-ynyl ethers in the phloroglucinol series and their thermal rearrangements. An alternative synthesis of deoxyhumulone and its analogues
Edward Collins,Patrick V. R. Shannon J. Chem. Soc. Perkin Trans. 1 1974 944
3. Some aspects of the oxidation of deoxyhumulones to humulones
Edward Collins,Gareth D. John,Patrick V. R. Shannon J. Chem. Soc. Perkin Trans. 1 1975 96
4. Oxidation of deoxyhumulones with air. Evidence of divergent and sequential products from deoxyhumulones
Patrick V. R. Shannon,Gareth D. John J. Chem. Soc. Perkin Trans. 1 1977 2585
5. Dimethylallylation products of phloroacetophenone; a convenient one-stage synthesis of deoxyhumulones
E. Collins,P. V. R. Shannon J. Chem. Soc. Perkin Trans. 1 1973 419
6. Index pages
J. Chem. Soc. Perkin Trans. 1 1984 A003
7. Index of subjects, 1974
J. Chem. Soc. Perkin Trans. 1 1974 2751
8. Phloroglucinol compounds of natural origin
Inder Pal Singh,Sandip B. Bharate Nat. Prod. Rep. 2006 23 558