3615-05-2 ((3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid)

快速询单

结构式：

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acidMOL文件

CAS号：

3615-05-2

英文名称：

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid

分子式：

C₁₅H₁₆O₅

分子量：

276.284544944763

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid(3615-05-2)名称与标识符

名称

英文别名：

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid;Ascochitine;;3615-05-2;Ascochitine;Aschchitine from B624868 K051;CHEMBL489956;Ascochytin;SCHEMBL3119425;3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid;ascochytine;UNII-CO17L3VWWJ;CO17L3VWWJ;3-(Butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-2-benzopyran-7-carboxylic acid;NSC 114344;NSC-114344;Ascochitin;CHEBI:172513;6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3-SEC-BUTYL-8-HYDROXY-4-METHYL-6-OXO-, (S)-(-)-;6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 8-HYDROXY-4-METHYL-3-((1S)-1-METHYLPROPYL)-6-OXO-;CHEMBL1964740;6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-(1-methylpropyl)-6-oxo-, (S)-;DTXSID80957563;Q27275562;6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-;NSC114344;NCI60_000318;

标识符

InChIKey：

DZBCEUTUWOWUDY-UHFFFAOYSA-N

Inchi：

1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)

SMILES：

O1C=C2C(=C(C(=O)O)C(C=C2C(C)=C1C(C)CC)=O)O

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid(3615-05-2)物化性质

实验特性

LogP : 2.97030
PSA : 87.74000
折射率 : 1.6
沸点 : 495.2°C at 760 mmHg
闪点 : 187.2°C
密度 : 1.33

计算特性

精确分子量 : 276.10000
氢键供体数量 : 2
氢键受体数量 : 5
可旋转化学键数量 : 3
同位素质量 : 276.1
重原子数量 : 20
复杂度 : 616
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） : 2.1
拓扑分子极性表面积 : 83.8A^2

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid(3615-05-2)海关数据

海关编码：

2932999099

海关数据：

中国海关编码：

2932999099

概述：

2932999099. 其他仅含氧杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

Summary：

2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid(3615-05-2)相关文献

1. Biosynthetic origin and revised structure of ascochitine, a phytotoxic fungal metabolite. Incorporation of [1-13C]- and [1,2-13C2]-acetates and [Me-13C]methionine
Lino Colombo,Cesare Gennari,Giuliana Severini Ricca,Carlo Scolastico,Fabrizio Aragozzini J. Chem. Soc. Perkin Trans. 1 1980 675
2. Biosynthesis of ascochitine: incorporation studies with advanced precursors
Lino Colombo,Cesare Gennari,Carlo Scolastico,Fabrizio Aragozzini,Cosetta Merendi J. Chem. Soc. Chem. Commun. 1979 492
3. Biosynthesis of ascochitine and synthesis of its biogenetic precursors
Lino Colombo,Cesare Gennari,Carlo Scolastico,Fabrizio Aragozzini,Cosetta Merendi J. Chem. Soc. Perkin Trans. 1 1980 2549
4. The synthesis of (±)-ascochitine
M. N. Galbraith,W. B. Whalley Chem. Commun. (London) 1966 620a
5. The chemistry of fungi. Part LIX. The synthesis of (±)-ascochitine
M. N. Galbraith,W. B. Whalley J. Chem. Soc. C 1971 3557
6. Didymellanosine, a new decahydrofluorene analogue, and ascolactone C from Didymella sp. IEA-3B.1, an endophyte of Terminalia catappa
Ni P. Ariantari,Elena Ancheeva,Marian Frank,Fabian Stuhldreier,Dieter Meier,Yvonne Gr?ner,Irene Reimche,Nicole Teusch,Sebastian Wesselborg,Werner E. G. Müller,Rainer Kalscheuer,Zhen Liu,Peter Proksch RSC Adv. 2020 10 7232
7. Polyketides from the marine-derived fungus Ascochyta salicorniae and their potential to inhibit protein phosphatases
Simon F. Seibert,Ekaterina Eguereva,Anja Krick,Stefan Kehraus,Elena Voloshina,Gerhard Raabe,J?rg Fleischhauer,Eckhard Leistner,Michael Wiese,Heino Prinz,Kirill Alexandrov,Petra Janning,Herbert Waldmann,Gabriele M. K?nig Org. Biomol. Chem. 2006 4 2233
8. Secondary metabolites of fungi from marine habitats
Mostafa E. Rateb,Rainer Ebel Nat. Prod. Rep. 2011 28 290
9. Marine natural products
John W. Blunt,Brent R. Copp,Wan-Ping Hu,Murray H. G. Munro,Peter T. Northcote,Michèle R. Prinsep Nat. Prod. Rep. 2008 25 35
10. Index of subjects, 1971
J. Chem. Soc. C 1971 4037

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