基本情報
- CAS
59787-45-0- 標準SMILES
CN[C@H]1Cc2c[nH]c3c(Cl)ccc(c23)[C@]12C=C(C)C(=O)O2- InChIKey
SDYOUVJWVNBXPX-BLLLJJGKSA-N- 分子式
- C16H15ClN2O2
- 平均分子量
- 302.75 g/mol
- 単同位体質量
- 302.0822054
概要
8-chlororugulovasine A is a member of indoles.
名称と識別子
- 優先名称
- 8-Chlororugulovasine A
- IUPAC
- (4S,5R)-8-chloro-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
- 英語名
- 8-chlororugulovasine A
- 分子式
- C16H15ClN2O2
- 分子量
- 302.76
名称と別名
8-Chlororugulovasine AToxin B (Penicillium islandicum)59787-45-0L5FM3F581NDTXSID50208519(4S,5R)-8-chloro-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one(4S,5R)-8-chloro-3'-methyl-4-(methylamino)spiro(3,4-dihydro-1H-benzo(cd)indole-5,5'-furan)-2'-oneRefChem:107029DTXCID50131010UNII-L5FM3F581NCHEBI:222552Spiro(benz(cd)indole-5(1H),2'(5'H)-furan)-5'-one, 3,4-dihydro-8-chloro-4'-methyl-4-(methylamino)-, cis-(+-)-
名称をさらに表示
Spiro[benz[cd]indole-5(1H),2'(5'H)-furan]-5'-one, 8-chloro-3,4-dihydro-4'-methyl-4-(methylamino)-, (2'R,4S)-rel-
(2'R,4S)-8-Chloro-4'-methyl-4-(methylamino)-3,4-dihydro-1H,5'H-spiro[benzo[cd]indole-5,2'-furan]-5'-one(4S,5R)-8-chloro-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-uran]-2'-oneREL-(2'R,4S)-8-CHLORO-3,4-DIHYDRO-4'-METHYL-4-(METHYLAMINO)SPIRO(BENZ(CD)INDOLE-5(1H),2'(5'H)-FURAN)-5'-ONESPIRO(BENZ(CD)INDOLE-5(1H),2'(5'H)-FURAN)-5'-ONE, 8-CHLORO-3,4-DIHYDRO-4'-METHYL-4-(METHYLAMINO)-, (2'R,4S)-REL-SPIRO(BENZ(CD)INDOLE-5(1H),2'(5'H)-FURAN)-5'-ONE, 8-CHLORO-3,4-DIHYDRO-4'-METHYL-4-(METHYLAMINO)-, CIS-(+/-)-
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 54.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 509
物理化学的性質
- 融点
- Ci o . NHMe
- 沸点
- 567.985 · 567.985±50.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.423 · 1.423±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 15.192 · 15.192±0.60(predicted)
化学と産業
応用分野
説明When Penicillium islandicum is grown on freshly dug green peanuts it elaborates two chlorine-containing alkaloids which are the first naturally occurring chlorinated ergot bases discovered. The bases have been separated by chromatography on silica gel and are stereoisomeric, being readily interconverted by refluxing in methanol. This alkaloid forms an amorphous white powder and has the structure shown above which is based upon spectroscopic data.
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