97816-62-1 (emestrin,2H,8H,20H,22H-1,21-Epidithio-21,1-(iminomethano)-9,13:15,19-dimetheno-4,7,14-trioxa-22a-azacyclononadec[cd]azulene-8,22,26-trione,6a,22b-dihydro-2,16,20-trihydroxy-12-methoxy-25-methyl-,(1R,2R,6aS,20S,21R,22bS)- (9CI))

快速询单

结构式：

emestrinMOL文件

CAS号：

97816-62-1

中文名称：

emestrin

英文名称：

分子式：

C₂₇H₂₂N₂O₁₀S₂

分子量：

598.600985050201

emestrin(97816-62-1)名称与标识符

名称

中文别名：

翘孢菌素;

英文别名：

2H,8H,20H,22H-1,21-Epidithio-21,1-(iminomethano)-9,13:15,19-dimetheno-4,7,14-trioxa-22a-azacyclononadec[cd]azulene-8,22,26-trione,6a,22b-dihydro-2,16,20-trihydroxy-12-methoxy-25-methyl-,(1R,2R,6aS,20S,21R,22bS)- (9CI);2H,8H,20H,22H-1,21-Epidithio-21,1-(iminomethano)-9,13:15,19-dimetheno-4,7,14-trioxa-22a-azacyclononadec[cd]azulene-8,22,26-tr;2H,8H,20H,22H-1,21-Epidithio-21,1-(iminomethano)-9,13:15,19-dimetheno-4,7,14-trioxa-22a-azacyclononadec[cd]azulene-8,22,26-trione,6a,22b-dihydro-2,16,20-trihydroxy-12-methoxy-25-methyl-,(1R,2R,6aS,20S;emestrin;Emestrine;emestrin A;DTXSID901046701;(1R,3R,9S,24S,25S,32R)-20,24,32-Trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo[23.2.2.11,4.12,25.119,23.03,9.012,17]dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione;

标识符

InChIKey：

UWWYWUMDYAWTKK-UHFFFAOYSA-N

Inchi：

1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3

SMILES：

OC1C2=COC=CC3OC(C4C=CC(OC)=C(OC5=C(O)C=CC(=C5)C(O)C56SSC1(C(N5C)=O)N(C6=O)C23)C=4)=O

emestrin(97816-62-1)物化性质

实验特性

折射率 : 1.821
沸点 : 1039.3°Cat760mmHg
闪点 : 582.3°C
密度 : 1.78

计算特性

精确分子量 : 598.071586
氢键供体数量 : 3
氢键受体数量 : 12
可旋转化学键数量 : 1
同位素质量 : 598.071586
重原子数量 : 41
复杂度 : 1220
同位素原子数量 : 0
确定原子立构中心数量 : 6
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） : -0.1
拓扑分子极性表面积 : 206

emestrin(97816-62-1)相关文献

1. Studies on fungal products. Part 8. Isolation and structure of emestrin, a novel antifungal macrocyclic epidithiodioxopiperazine from Emericella striata. X-Ray molecular structure of emestrin
Hideyuki Seya,Koohei Nozawa,Shoichi Nakajima,Ken-ichi Kawai,Shun-ichi Udagawa J. Chem. Soc. Perkin Trans. 1 1986 109
2. Structure and absolute configuration of emestrin, a new macrocyclic epidithiodioxopiperazine from Emericell striata
Hideyuki Seya,Shoichi Nakajima,Ken-ichi Kawai,Shun-ichi Udagawa J. Chem. Soc. Chem. Commun. 1985 657
3. Epidithiodioxopiperazines. occurrence, synthesis and biogenesis
Timothy R. Welch,Robert M. Williams Nat. Prod. Rep. 2014 31 1376
4. Index pages
J. Chem. Soc. Perkin Trans. 1 1986 A003
5. Synthesis of models of the BC ring systems of MPC1001 and MPC1001F
Shuai Dong,Kiran Indukuri,Derrick L. J. Clive,Jin-Ming Gao Chem. Commun. 2016 52 8271
6. Subject index, 1985
J. Chem. Soc. Chem. Commun. 1985 S1
7. Aurantioemestrin from Emericella striata and silvathione from Aspergillus silvaticus, possible key intermediates from epidithiodioxopiperazines to trioxopiperazines
Nobuo Kawahara,Koohei Nozawa,Shoichi Nakajima,Ken-ichi Kawai J. Chem. Soc. Chem. Commun. 1986 1495
8. Studies on fungal products. Part 13. Isolation and structures of dithiosilvatin and silvathione, novel dioxopiperazine derivatives from Aspergillus silvaticus
Nobuo Kawahara,Koohei Nozawa,Shoichi Nakajima,Ken-ichi Kawai J. Chem. Soc. Perkin Trans. 1 1987 2099
9. Induction of diverse secondary metabolites in Aspergillus fumigatus by microbial co-culture
Mostafa E. Rateb,Irene Hallyburton,Wael E. Houssen,Alan T. Bull,Michael Goodfellow,Rakesh Santhanam,Marcel Jaspars,Rainer Ebel RSC Adv. 2013 3 14444
10. Studies on fungal products. Part 10. Isolation and structures of novel bicoumarins, desertorins A, B, and C, from Emericella desertorum
Koohei Nozawa,Hideyuki Seyea,Shoichi Nakajima,Shun-ichi Udagawa,Ken-ichi Kawai J. Chem. Soc. Perkin Trans. 1 1987 1735