Comments on: Almost 2 Years in the Making – A Review Article on Computer Assisted Structure Elucidation: Assigning the Structure of Hexacyclinol http://www.chemspider.com/blog/almost-2-years-in-the-making-a-review-article-on-computer-assisted-structure-elucidation-assigning-the-structure-of-hexacyclinol.html Building Community for Chemists Fri, 10 Feb 2012 11:07:05 +0000 hourly 1 http://wordpress.org/?v=3.1.2 By: The Full NMR Assignment of Hexacyclinol using CASE now published at The ChemConnector Blog - Observations and Musings for the Chemistry Community http://www.chemspider.com/blog/almost-2-years-in-the-making-a-review-article-on-computer-assisted-structure-elucidation-assigning-the-structure-of-hexacyclinol.html/comment-page-1#comment-18373 The Full NMR Assignment of Hexacyclinol using CASE now published at The ChemConnector Blog - Observations and Musings for the Chemistry Community Mon, 11 Feb 2008 15:52:08 +0000 http://www.chemspider.com/blog/?p=77#comment-18373 [...] on a number of blogs and has caused a furor within the organic chemistry community. I have discussed this previously on the ChemSpider blog. Well, I am happy to say that the article describing our work is finally available as an ASAP [...] [...] on a number of blogs and has caused a furor within the organic chemistry community. I have discussed this previously on the ChemSpider blog. Well, I am happy to say that the article describing our work is finally available as an ASAP [...]

]]> By: Computational Organic Chemistry » Predicting the Structure of Hexacyclinol http://www.chemspider.com/blog/almost-2-years-in-the-making-a-review-article-on-computer-assisted-structure-elucidation-assigning-the-structure-of-hexacyclinol.html/comment-page-1#comment-1099 Computational Organic Chemistry » Predicting the Structure of Hexacyclinol Wed, 18 Jul 2007 13:44:52 +0000 http://www.chemspider.com/blog/?p=77#comment-1099 [...] As an alternative, Rychnovsky proposed that hexacyclinol is in fact the by-product from work-up of the natural product panepophenanthrin, also obtained from Panus rudis. He proposed that hexacylinol has the structure shown in 5. He optimized the geometry of 5 and obtained two low-energy conformers. The second-lowest conformer, shown in Figure 3, has a predicted 13C NMR spectrum in very close agreement with experiment. Its average chemical shift deviation is 1.8 ppm with a maximum difference of 5.8 ppm. These differences are consistent with those found in the diterpenes test set. This structure has now been synthesized by Porco and its x-ray structure obtained.5 This compound has the structure predicted by Rychnovsky and is completely consistent with the original hexacyclinol compound reported by Gräfe. This successful resolution of the structure of hexacycliinol should spur further use of computational methods to predict NMR spectra and evaluate chemical structures. ACD has recently applied its method for predicting NMR spectra to the problem of hexacylinol.6 You can read about this on the ChemSpider blog. [...] [...] As an alternative, Rychnovsky proposed that hexacyclinol is in fact the by-product from work-up of the natural product panepophenanthrin, also obtained from Panus rudis. He proposed that hexacylinol has the structure shown in 5. He optimized the geometry of 5 and obtained two low-energy conformers. The second-lowest conformer, shown in Figure 3, has a predicted 13C NMR spectrum in very close agreement with experiment. Its average chemical shift deviation is 1.8 ppm with a maximum difference of 5.8 ppm. These differences are consistent with those found in the diterpenes test set. This structure has now been synthesized by Porco and its x-ray structure obtained.5 This compound has the structure predicted by Rychnovsky and is completely consistent with the original hexacyclinol compound reported by Gräfe. This successful resolution of the structure of hexacycliinol should spur further use of computational methods to predict NMR spectra and evaluate chemical structures. ACD has recently applied its method for predicting NMR spectra to the problem of hexacylinol.6 You can read about this on the ChemSpider blog. [...]

]]> By: Ryan's Blog on NMR Software http://www.chemspider.com/blog/almost-2-years-in-the-making-a-review-article-on-computer-assisted-structure-elucidation-assigning-the-structure-of-hexacyclinol.html/comment-page-1#comment-952 Ryan's Blog on NMR Software Wed, 11 Jul 2007 16:02:11 +0000 http://www.chemspider.com/blog/?p=77#comment-952 <strong>Another Article! Also, the Hexacyclinol Debate</strong> OK, if you don't know it by now Antony J. Williams, M.E. Elyashberg, and Gary E. Martin are publication writing machines. On the Chemspider Blog, Tony points us to their latest publication (reportedly 2 years in the making) that is Another Article! Also, the Hexacyclinol Debate

OK, if you don’t know it by now Antony J. Williams, M.E. Elyashberg, and Gary E. Martin are publication writing machines. On the Chemspider Blog, Tony points us to their latest publication (reportedly 2 years in the making) that is

]]>