3-亚苄基-1H,3H-萘并[1,8-c,d]吡喃-1-酮的 1H 和 13C NMR 全谱数据归属。

A complete 1H and 13C NMR data assignment for 3-phenylmethylene-1H,3H-naphtho-[1,8-c,d]-pyran-1-one.

机构信息

Department of Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):559-65. doi: 10.1016/j.saa.2010.11.015. Epub 2010 Dec 2.

DOI:10.1016/j.saa.2010.11.015

Abstract

Complete assignments of the 1H and 13C NMR chemical shifts for 3-phenylmethylene-1H,3H-naphtho-[1,8-c,d]-pyran-1-one were done by means of one- and two-dimensional NMR techniques, including 1H-(1)H COSY, HMQC and HMBC spectra. Ab initio quantum chemistry calculations and a shift prediction by an incremental method provided values close to the proposed assignments. All mid-IR spectral bands are given as reference data. The DRIFT FTIR, ATR FTIR and Raman spectra are given as a Supplementary data in JCAMP-DX format, version 4.24. In addition, a method of compound's synthesis, that has the product yield higher as compared to already known data in the literature, is given.

摘要

通过一维和二维 NMR 技术，包括 1H-(1)H COSY、HMQC 和 HMBC 谱，完成了 3-亚苄基-1H，3H-萘[1,8-c，d]-吡喃-1-酮的 1H 和 13C NMR 化学位移的全分配。从头算量子化学计算和增量法的位移预测提供了与提出的分配值接近的值。所有中红外光谱带都作为参考数据给出。DRIFT FTIR、ATR FTIR 和拉曼光谱以 JCAMP-DX 格式（版本 4.24）作为补充数据给出。此外，还给出了一种化合物的合成方法，与文献中已有的数据相比，该方法的产率更高。