641-28-1 (5H-二苯并[a，c]环庚烯-3-羧酸，5-（乙酰氨基）-6,7-二氢-9,10,11-三甲氧基-，甲酯，（5S）-,5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-)

快速询单

结构式：

5H-二苯并[a，c]环庚烯-3-羧酸，5-（乙酰氨基）-6,7-二氢-9,10,11-三甲氧基-，甲酯，（5S）-MOL文件

CAS号：

641-28-1

中文名称：

5H-二苯并[a，c]环庚烯-3-羧酸，5-（乙酰氨基）-6,7-二氢-9,10,11-三甲氧基-，甲酯，（5S）-

英文名称：

5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-

分子式：

C₂₂H₂₅NO₆

分子量：

399.43700671196

5H-二苯并[a，c]环庚烯-3-羧酸，5-（乙酰氨基）-6,7-二氢-9,10,11-三甲氧基-，甲酯，（5S）-(641-28-1)名称与标识符

名称

英文别名：

5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-;allocolchicine;SCHEMBL5840788;BRN 2955763;Methyl 5-acetylamino-6,7-dihydro-9,10,11-trimethoxy-5H-dibenzo(a,c)cycloheptene-3-carboxylate;5H-Dibenzo(a,c)cycloheptene-3-carboxylic acid, 6,7-dihydro-5-(acetylamino)-9,10,11-trimethoxy-, methyl ester, (S)-;641-28-1;N-[9,10,11-Trimethoxy-3-(methoxycarbonyl)-6,7-dihydro-5H-dibenzo[a,c][7]annulen-5-yl]ethanimidic acid;4-14-00-02536 (Beilstein Handbook Reference);NMKUAEKKJQYLHK-KRWDZBQOSA-N;DTXSID00982610;Allocolchicin;

标识符

InChIKey：

NMKUAEKKJQYLHK-KRWDZBQOSA-N

Inchi：

1S/C22H25NO6/c1-12(24)23-17-9-7-13-11-18(26-2)20(27-3)21(28-4)19(13)15-8-6-14(10-16(15)17)22(25)29-5/h6,8,10-11,17H,7,9H2,1-5H3,(H,23,24)/t17-/m0/s1

SMILES：

O(C)C1=C(C(=CC2=C1C1C=CC(C(=O)OC)=CC=1[C@H](CC2)NC(C)=O)OC)OC

5H-二苯并[a，c]环庚烯-3-羧酸，5-（乙酰氨基）-6,7-二氢-9,10,11-三甲氧基-，甲酯，（5S）-(641-28-1)物化性质

实验特性

PSA : 83.09

计算特性

精确分子量 : 399.16825
氢键供体数量 : 1
氢键受体数量 : 6
可旋转化学键数量 : 6
同位素质量 : 399.16818752g/mol
重原子数量 : 29
复杂度 : 584
同位素原子数量 : 0
确定原子立构中心数量 : 1
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） : 2.9
拓扑分子极性表面积 : 83.1Å²

5H-二苯并[a，c]环庚烯-3-羧酸，5-（乙酰氨基）-6,7-二氢-9,10,11-三甲氧基-，甲酯，（5S）-(641-28-1)相关文献

1. Synthesis of indole-derived allocolchicine congeners exhibiting pronounced anti-proliferative and apoptosis-inducing properties
Nikolay S. Sitnikov,Alexander V. Sinzov,Diane Allegro,Pascale Barbier,Sebastien Combes,Liliane Abodo Onambele,Aram Prokop,Hans-Günther Schmalz,Alexey Yu. Fedorov Med. Chem. Commun. 2015 6 2158
2. Electrooxidative tricyclic 6–7–6 fused-system domino assembly to allocolchicines by a removable radical strategy
Yan Zhang,Chanchan Ma,Zhenzhi Cai,Julia Struwe,Shengjie Chen,Jinming Xu,Shiyin Li,Wangyu Zeng,Lutz Ackermann Green Chem. 2022 24 3697
3. Recent advances in total syntheses of natural products containing the benzocycloheptane motif
Jian-Hong Fan,Ya-Jian Hu,Li-Xuan Li,Jing-Jing Wang,Shao-Ping Li,Jing Zhao,Chuang-Chuang Li Nat. Prod. Rep. 2021 38 1821
4. Dibenzocycloheptanones construction through a removable P-centered radical: synthesis of allocolchicine analogues
Yan Zhang,Zhenzhi Cai,Julia Struwe,Chanchan Ma,Wangyu Zeng,Xinyi Liao,Min Xu,Lutz Ackermann Chem. Sci. 2021 12 15727
5. Design of an aryne-platform for the synthesis of non-racemic heterocyclic allocolchicinoids
Iuliia A. Gracheva,Hans-Günther Schmalz,Elena V. Svirshchevskaya,Ekaterina S. Shchegravina,Alexey Yu. Fedorov Org. Biomol. Chem. 2023 21 6141
6. Intramolecular asymmetric reductive amination: synthesis of enantioenriched dibenz[c,e]azepines
Tao Yang,Xiaochong Guo,Qin Yin,Xumu Zhang Chem. Sci. 2019 10 2473
7. Allocolchicinoids bearing a Michael acceptor fragment for possible irreversible binding of tubulin
Ekaterina S. Sazanova,Iuliia A. Gracheva,Diane Allegro,Pascale Barbier,Sébastien Combes,Elena V. Svirshchevskaya,Alexey Yu Fedorov RSC Med. Chem. 2020 11 696
8. Applications of Friedel–Crafts reactions in total synthesis of natural products
Majid M. Heravi,Vahideh Zadsirjan,Pegah Saedi,Tayebeh Momeni RSC Adv. 2018 8 40061
9. Palladium-catalyzed direct arylation of simple arenes in synthesis of biaryl molecules
Louis-Charles Campeau,Keith Fagnou Chem. Commun. 2006 1253
10. Short electrochemical asymmetric synthesis of (+)-N-acetylcolchinol
Yi Du,Adelaide Lunga,Aleksandr E. Rubtsov,Andrei V. Malkov Green Chem. 2022 24 7220

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