Determination of Absolute Configurations for Organic Compounds via ECD Spectra Simulation on PCs
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- Nehira Tatsuo
- 広島大院総科
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- Matsuo Koichi
- 広島大放射光セ
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- Kato Hikaru
- 熊本大院薬
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- Tsukamoto Sachiko
- 熊本大院薬
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- Ito Tetsuro
- 岐阜薬大
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- Hashimoto Masaru
- 弘前大農生
Bibliographic Information
- Other Title
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- パソコンでできるECDスペクトルシミュレーションによる有機化合物の絶対配置決定
Abstract
<p>Electronic circular dichroic (ECD) spectra have been useful for determining absolute configurations of natural organic products. The ECD related methods are very sensitive and have advantages especially when neither X-ray nor NMR techniques are applicable. Conventionally, ECD spectra have been utilized to mainly via empirical methods such as dibenzoate or octant rules, but when we face on compounds with conformational ambiguity, the availability of empirical methods would typically get restricted. For these years, with the help of both computer and software developments, we have been able to apply ECD simulation to such compounds, as spectra simulations at high approximation levels have become available even on PCs. A typical procedure of ECD spectra simulation includes (1) thorough conformational search, (2) selection of relevant stable conformers at higher approximation level, and (3) calculation of rotational strengths for dominant stable conformers. In this study, our successful examples of determining absolute configurations of natural organic compounds by ECD spectra simulation on PCs will be presented in detail.</p>
Journal
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- Symposium on the Chemistry of Natural Products, symposium papers
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Symposium on the Chemistry of Natural Products, symposium papers 56 (0), Poster65-, 2014
Symposium on the Chemistry of Natural Products Steering Committee
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Details 詳細情報について
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- CRID
- 1390001288045056384
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- NII Article ID
- 130007399595
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- ISSN
- 24331856
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed