467-98-1 (蒂巴因酮,Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-)

快速询单

结构式：

蒂巴因酮MOL文件

CAS号：

467-98-1

中文名称：

蒂巴因酮

英文名称：

Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-

分子式：

C₁₈H₂₁NO₃

分子量：

299.364245176315

蒂巴因酮(467-98-1)名称与标识符

名称

中文别名：

蒂巴因酮;

英文别名：

Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-;Thebainone;4-Hydroxy-3-methoxy-17-methyl-morphin-7-en-6-on;4-hydroxy-3-methoxy-17-methyl-morphin-7-en-6-one;7,8-Didehydro-4-hydroxy-3-methoxy-17-methylmorphinan-6-one;Thebainone a;(1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;THEBAINONE [MI];Thebainone (1mg/ml in Acetonitrile);Q27258369;SCHEMBL8819854;141901-28-2;410TP47E6I;DTXSID60878328;Morphinan-6-one, 7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-;UNII-410TP47E6I;467-98-1;-rel-(4aS,10R,10aR)-5-Hydroxy-6-methoxy-11-methyl-10,10a-dihydro-4H-10,4a-(epiminoethano)phenanthren-3(9H)-one;(-)-Thebainone A;DTXSID30871649;

标识符

InChIKey：

SLJDAVMWFVYEFI-IYOUNJFTSA-N

Inchi：

1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+,18-/m0/s1

SMILES：

OC1=C(C=CC2C[C@@H]3[C@@H]4C=CC(C[C@@]4(C=21)CCN3C)=O)OC

蒂巴因酮(467-98-1)物化性质

实验特性

LogP : 1.98190
PSA : 49.77000
折射率 : 1.5740 (estimate)
沸点 : 440.69°C (rough estimate)
熔点 : 142-144°C
比旋光度 : D28 -47° (c = 1.16 in 95% alc)
密度 : 1.1613 (rough estimate)

计算特性

精确分子量 : 299.15200
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 1
同位素质量 : 299.15214353g/mol
重原子数量 : 22
复杂度 : 505
同位素原子数量 : 0
确定原子立构中心数量 : 3
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
拓扑分子极性表面积 : 49.8Å²

蒂巴因酮(467-98-1)推荐厂家更多厂家(1)

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蒂巴因酮(467-98-1)相关文献

1. The Morphine–Thebaine group of alkaloids. Part IV. The structure of the thebainone methines and of thebainone-C
K. W. Bentley,H. M. E. Cardwell J. Chem. Soc. 1955 3245
2. 172. The Morphine–Thebaine group of alkaloids. Part I. The isomerism of the thebainones
K. W. Bentley,A. E. Wain J. Chem. Soc. 1952 967
3. Reaction of thebainone-A enol methyl ether with benzoquinone
J. B. Taylor J. Chem. Soc. C 1968 1506
4. Reduction of thebaine with mixed hydride reducing agents
K. W. Bentley,J. W. Lewis,J. B. Taylor J. Chem. Soc. C 1969 1945
5. Novel analgesics and molecular rearrangements in the morphine–thebaine group. Part X. Further acid-catalysed rearrangements of alcohols in the 6,14-endo-ethenotetrahydrothebaine series
K. W. Bentley,D. G. Hardy,B. Meek,J. B. Taylor,J. J. Brown,G. O. Morton J. Chem. Soc. C 1969 2229
6. 173. The Morphine–Thebaine group of alkaloids. Part II. The reduction of certain quaternary salts
K. W. Bentley,A. E. Wain J. Chem. Soc. 1952 972
7. CXIII.—The morphine group. Part II. Thebainone, thebainol, and dihydrothebainone
John Masson Gulland,Robert Robinson J. Chem. Soc. Trans. 1923 123 998
8. The Morphine–Thebaine group of alkaloids. Part III. The structure of the codeimethines, and related topics
K. W. Bentley,A. F. Thomas J. Chem. Soc. 1955 3237
9. 171. The reduction of thebaine and dihydrothebaine by sodium and ammonia
K. W. Bentley,Robert Robinson,A. E. Wain J. Chem. Soc. 1952 958
10. Novel analgesics and molecular rearrangements in the morphine–thebaine group. Part XI. The base-catalysed rearrangement of dihydrothebainequinone
K. W. Bentley,B. Meek J. Chem. Soc. C 1969 2233