1805-85-2 (哈苏巴南-6-酮，7,8-二氢-3,4,7,8-四甲氧基-17-甲基-,Hasubanan-6-one,7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-)

快速询单

结构式：

哈苏巴南-6-酮，7,8-二氢-3,4,7,8-四甲氧基-17-甲基-MOL文件

CAS号：

1805-85-2

中文名称：

哈苏巴南-6-酮，7,8-二氢-3,4,7,8-四甲氧基-17-甲基-

英文名称：

Hasubanan-6-one,7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-

分子式：

C₂₁H₂₇NO₅

分子量：

373.44278

哈苏巴南-6-酮，7,8-二氢-3,4,7,8-四甲氧基-17-甲基-(1805-85-2)名称与标识符

名称

英文别名：

Hasubanan-6-one,7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-;Hasubanonine;3,4,7,8-tetramethoxy-17-methyl-7,8-didehydrohasubanan-6-one;7,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one;9TLC4WA6XC;HASUBANONINE [MI];SCHEMBL518671;HMS2225B14;HMS3328J03;Hasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-;Q5680713;(-)-Hasubanonine;AC1L9CHH;hasbanonine;(1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;O-METHYLAKNADININE;MLS002473203;SMR001397292;SureCN518671;DTXSID50170969;1805-85-2;UNII-9TLC4WA6XC;CHEMBL1724728;C09459;CHEBI:5629;

标识符

InChIKey：

DXUSNRCTWFHYFS-LEWJYISDSA-N

Inchi：

InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1

SMILES：

COC1C=CC2=C([C@]34CC(=O)C(OC)=C(OC)[C@@]3(CC2)N(CC4)C)C=1OC

哈苏巴南-6-酮，7,8-二氢-3,4,7,8-四甲氧基-17-甲基-(1805-85-2)物化性质

实验特性

熔点 : 116°
比旋光度 : D -219° (ethanol)

计算特性

精确分子量 : 373.18892296g/mol
氢键供体数量 : 0
氢键受体数量 : 6
可旋转化学键数量 : 4
同位素质量 : 373.18892296g/mol
重原子数量 : 27
复杂度 : 649
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 : 57.2Å²

哈苏巴南-6-酮，7,8-二氢-3,4,7,8-四甲氧基-17-甲基-(1805-85-2)相关文献

1. Biosynthesis. Part 24. Speculative incorporation experiments with 1-benzylisoquinolines and a logical approach via C6–C2 and C6–C3 precursors to the biosynthesis of hasubanonine and protostephanine
Alan R. Battersby,Raymond C. F. Jones,Rymantas Kazlauskas,Craig W. Thornber,Somsak Ruchirawat,James Staunton J. Chem. Soc. Perkin Trans. 1 1981 2016
2. Biosynthesis. Part 23. Degradative studies on the alkaloids hasubanonine and protostephanine from Stephania japonica
Alan R. Battersby,Raymond C. F. Jones,Rymantas Kazlauskas,Anthony P. Ottridge,Christiane Poupat,James Staunton J. Chem. Soc. Perkin Trans. 1 1981 2010
3. Biosynthesis. Part 25. Proof that hasubanonine and protostephanine are biosynthesised from the 1-benzylisoquinoline system
Alan R. Battersby,Raymond C. F. Jones,Akwasi Minta,Anthony P. Ottridge,James Staunton J. Chem. Soc. Perkin Trans. 1 1981 2030
4. The biosynthesis of hasubanonine and protostephanine
Alan R. Battersby,Raymond C. F. Jones,Rymantas Kazlauskas,Christiane Poupat,Craig W. Thornber,Somsak Ruchirawat,James Staunton J. Chem. Soc. Chem. Commun. 1974 773
5. The X-ray analyses of acutumine and its acetate; a trial of a short cut in the structure elucidation
Masao Nishikawa,Kazuhide Kamiya,Masao Tomita,Yasuko Okamoto,Tohru Kikuchi,Kenji Osaki,Yujiro Tomiie,Isamu Nitta,K. Goto J. Chem. Soc. B 1968 652
6. Phenol oxidation and biosynthesis. Part XI. The structure of stebisimine and the biosynthesis of epistephanine
D. H. R. Barton,G. W. Kirby,A. Wiechers J. Chem. Soc. C 1966 2313
7. Synthetic approaches towards alkaloids bearing α-tertiary amines
Anastasia Hager,Nina Vrielink,Dominik Hager,Julien Lefranc,Dirk Trauner Nat. Prod. Rep. 2016 33 491
8. Chapter 14. Biological chemistry. Part (iv) Alkaloids
D. G. Buckley Annu. Rep. Prog. Chem. Sect. B: Org. Chem. 1976 73 397
9. β-Phenylethylamines and the isoquinoline alkaloids
Kenneth W. Bentley Nat. Prod. Rep. 2002 19 332
10. Chapter 16. Biological chemistry. Part (ii) Alkaloids
D. G. Buckley Annu. Rep. Prog. Chem. Sect. B: Org. Chem. 1979 76 382

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