Relationship between the 13C-NMR Chemical Shift and the Carcinogenic Activity of Benz[α]anthracenes

A thorough NMR spectroscopic investigation was made on 7, 12-dimethylbenz[α]anthracene (1) and the 1H-and 13C-NMR spectra were completely assigned. We compared the 13C-NMR chemical shifts (δ) of three benz[α]anthracenes, including compound 1, whose carcinogenicities vary largely, and investigated th...

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Veröffentlicht in:	Chemical & pharmaceutical bulletin 1996/02/15, Vol.44(2), pp.424-428
Hauptverfasser:	SAKAMOTO, Yohko, AOKI, Toshikazu, OHSHIMA, Shigeru
Format:	Artikel
Sprache:	eng
Schlagworte:	7, 12-dimethylbenz[α]anthracence Benz(a)Anthracenes - chemistry Benz(a)Anthracenes - toxicity Biological and medical sciences C-1H HOHAHA C-NMR Carcinogenesis, carcinogens and anticarcinogens carcinogenicity Carcinogens - chemistry Carcinogens - toxicity Chemical agents chemical shift Magnetic Resonance Spectroscopy Medical sciences Molecular Conformation proton HOHAHA Structure-Activity Relationship Tumors
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Zusammenfassung:	A thorough NMR spectroscopic investigation was made on 7, 12-dimethylbenz[α]anthracene (1) and the 1H-and 13C-NMR spectra were completely assigned. We compared the 13C-NMR chemical shifts (δ) of three benz[α]anthracenes, including compound 1, whose carcinogenicities vary largely, and investigated the relationship of the δ and carcinogenicity. It was found that the δ values at the C1, C2, and C6 positions differed significantly between the carcinogenic and noncarcinogenic compounds.
ISSN:	0009-2363 1347-5223
DOI:	10.1248/cpb.44.424