29074-38-2 ((6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-)

快速询单

结构式：

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-MOL文件

CAS号：

29074-38-2

英文名称：

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-

分子式：

C₂₀H₂₁NO₄

分子量：

339.38504576683

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-(29074-38-2)名称与标识符

名称

英文别名：

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-;Canadine;TETRAHYDROBERBERINE;(+/-)-Tetrahydroberberine;(+-)-Tetrahydroberberine;2,3-methylenedioxy-9,10-dimethoxytetrahydroprotoberberine;5,8,13,13a-tetrahydro-9,10-dimethoxy-2,3-methylenedioxy-6H-dibenzo[a,g]quinolizine;5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine;Berberine, tetrahydro-;Canadin;Canadine dl-form;CHEBI:22998;dl-Canadine;Xanthopuccine;5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]benzo-1,3-dioxolo[5,6-a]quinolizine;MLS001202314;NCGC00016486-01;29074-38-2;SMR000393885;HMS1550O06;NSC 36351;SPBio_002684;NCGC00173359-08;BRD-A69950438-001-11-0;9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline #;Prestwick1_000672;Tetrahydroberberine,THB;Tox21_110451_1;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{15,20]henicosa-2,4(8),9,15(20),16,18-hexaene;VZTUIEROBZXUFA-UHFFFAOYSA-N;6H-Benzo[g]-1,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10,dimethoxy-, (.+-.)-;5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine;Tetrahydroberberine THB;CCG-202815;BDBM50203122;6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-;9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline;HMS2097G05;HY-N0925;HMS3358B11;TimTec1_005946;NCGC00173359-06;AKOS000277103;UNII-V2SSH085X8;dl-Tetrahydroberberine;FT-0664216;CANADINE [MI];HMS2852B23;(1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{15,20]henicosa-2,4(8),9,15(20),16,18-hexaene;10-METHOXY-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-9-YL METHYL ETHER;AKOS021856290;Oprea1_388593;FT-0659151;6H-Benzo[g]-1,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-;(.+-.)-Tetrahydroberberine;V2SSH085X8;Prestwick3_000672;BRD-A69950438-001-04-5;s5153;NS00080322;9,10-Dimethoxy-2,3-(methylenedioxy)berbine;MFCD00067284;5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine;HMS1570G05;NCI60_003328;6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-;CAS-522-97-4;Prestwick_186;Berbine,10-dimethoxy-2,3-(methylenedioxy)-;Berbine,10-dimethoxy-2,3-(methylenedioxy)-, (.+-.)-;(d,l)-Tetrahydroberberine;(+/-)-Canadine;CANADINE, (+/-)-;NSC94918;Berbine, 9,10-dimethoxy-2,3-(methylenedioxy)-;CANADINE DL-FORM [MI];9,10-bis(methyloxy)-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline;Prestwick2_000672;(+-)-Canadine;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2,4(8),9,15(20),16,18-hexaene;Prestwick0_000672;Canadine, (.+-.)-;(.+/-.)-Canadine;VS-08674;EINECS 208-338-2;NSC36351;Oprea1_387569;DTXSID5022724;Isoquinolino[2,1-b]isoquinoline, 5,6,7,8,13,13a-hexahydro-2,3-methylenedioxy-9,10-dimethoxy-;522-97-4;Q27109653;NCGC00173359-04;SCHEMBL232164;CHEMBL275097;CANADINE (DL-);AC-34748;NCI60_042115;Tox21_110451;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene;BPBio1_000841;NSC 94918;(+-)-Tetrahydroberberin;BSPBio_000763;NSC-36351;NSC-94918;(.+-.)-Canadine;DTXCID802724;HMS3886O13;

标识符

InChIKey：

VZTUIEROBZXUFA-UHFFFAOYSA-N

Inchi：

1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

SMILES：

O1COC2C1=CC1=C(C=2)CCN2CC3C(=C(C=CC=3CC21)OC)OC

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-(29074-38-2)物化性质

实验特性

LogP : 3.02590
PSA : 40.16000
沸点 : 476.1°Cat760mmHg
熔点 : 172° (Spth, Julian), also reported as 163-165° (Cushman, Dekon)
闪点 : 141.1°C
溶解度 : DMSO: >10 mg/mL, soluble
密度 : 1.33

计算特性

精确分子量 : 339.14700
氢键供体数量 : 0
氢键受体数量 : 5
可旋转化学键数量 : 2
同位素质量 : 339.147058
重原子数量 : 25
复杂度 : 488
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 : 1
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） : 3.1
拓扑分子极性表面积 : 40.2

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-(29074-38-2)安全信息

6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-(29074-38-2)相关文献

1. LXXXIV.—The constitution of the anhydro-bases derived from tetrahydroberberine alkyl hydroxides
Frank Lee Pyman J. Chem. Soc. Trans. 1913 103 817
2. XXXVI.—The alkaloids of Xanthoxylum brachyacanthum
Hooper Albert Dickinson Jowett,Frank Lee Pyman J. Chem. Soc. Trans. 1913 103 290
3. LXV.—On the relation between the absorption spectra and the chemical structure of corydaline, berberine, and other alkaloids
James J. Dobbie,Alexander Lauder J. Chem. Soc. Trans. 1903 83 605
4. The stereoselective synthesis of (–)-(8R)-methylcanadine via selective monocomplexation of canadine to chromium tricarbonyl
Julian Blagg,Stephen G. Davies J. Chem. Soc. Chem. Commun. 1986 492
5. Studies on the syntheses of heterocyclic compounds. Part CCCII. Alternative total syntheses of (±)-nandinine, (±)-canadine, and berberine iodide
T. Kametani,I. Noguchi,K. Saito,S. Kaneda J. Chem. Soc. C 1969 2036
6. Biosynthesis. Part XXII. The origin of chelidonine and of other alkaloids derived from the tetrahydroprotoberberine skeleton
Alan R. Battersby,James Staunton,Hugh R. Wiltshire,R. John Francis,Robert Southgate J. Chem. Soc. Perkin Trans. 1 1975 1147
7. Organic chemistry
J. Chem. Soc. Abstr. 1910 98 i349
8. Studies on the syntheses of heterocyclic compounds. Part CDXII. Total synthesis of canadine
T. Kametani,K. Fukumoto,T. Terui,K. Yamaki,E. Taguchi J. Chem. Soc. C 1971 2709
9. β-Phenylethylamines and the isoquinoline alkaloids
Kenneth W. Bentley Nat. Prod. Rep. 2002 19 332
10. Biologically active isoquinoline alkaloids with drug-like properties from the genus Corydalis
M. Iranshahy,R. J. Quinn,M. Iranshahi RSC Adv. 2014 4 15900

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