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Toronto, CANADA (Mar. 18, 2022)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced that Pharmaron Inc. has chosen to equip their scientists with ACD/Labs’ industry leading NMR processing and interpretation software. Among the applications adopted by Pharmaron is ACD/Structure Elucidator Suite, bringing computer assisted structure elucidation into their analytical...

I got some great comments from Tony and Gary on the “Dealing with a Mixture…” post that I decided to do a follow-up post. http://acdlabs.typepad.com/elucidation/2008/02/dealing-with-a.html In my lab days, I would routinely workup a newly acquired 1H NMR for an unknown sample prior to acquiring a 2D NMR dataset. One of my goals was to examine...

Rings plus Double Bonds Equivalent (RDBE) (also known as the degree/element of unsaturation or index of hydrogen deficiency) can be determined from a Molecular Formula (MF). The calculation provides insight into the number of rings and/or double bonds and/or triple bonds to expect from an unknown structure. RDBE = (# of C) + 1 –...

In light of the posting by Oliver Fiehn’s group (http://fiehnlab.ucdavis.edu/projects/Seven_Golden_Rules/Ring-Double-Bonds/), I’ve decided to blog some compounds I’ve encountered in the lab. Using the 2nd formula from the previous blog (http://acdlabs.typepad.com/elucidation/2008/03/rings-double-bo.html), for some cases the RDBE calculation will work if the correct atom valence is known. Note: the nitrochloroform compound can be drawn more than one...

Every analytical instrument will give an answer; whether that answer is right or wrong or the power is off is a different story. Knowing how to troubleshoot an instrument or setup a specific experiment can be just as important as knowing how to interpret the data resulting from that instrument. A great way to learn...

TLC (Thin Layer Chromatography) offers a simple approach to identifying a solvent(s) for separating out a mixture, monitoring a reaction to completion, etc. Furthermore, the TLC plates can be stained to identify the presence or absence of various functional groups such as amines, ketones, etc. This qualitative experiment does offer various drawbacks. The process of...

Coupling information is very useful in locating the position of an atom in relation to other atoms. This puzzle covers one such example. For an unknown compound1, a di-substituted phenyl ring with a fluorine substituent was deciphered. The 13C NMR spectrum below shows two 13C signals split due to 19F-13C coupling. Which carbon, chemical shift...

Coupling information is very useful in locating the position of an atom in relation to other atoms. This puzzle covers one such example. For an unknown compound1, the 13C assignment is not clear for carbons 116 or 134 ppm. The 13C NMR spectrum shows the 19F-13C coupling for the carbon at 116 ppm as 23.7...

The example of Cyathstrine A (molecular formula of C25H34O7) shows that the structure of a complex polycyclic natural product containing seven oxygen atoms was unambiguously determined using Structure Elucidator in a fully automatic mode almost instantly.

The structure of Verrucosin C (C29H41O7S−) was quickly and unambiguously elucidated using Structure Elucidator in fully automatic mode. This was possible due to the comprehensiveness of the initial data set provided, including 2D NMR spectroscopic data.