Science & Chemistry Software Blog

Mannolide A

Mikhail Elyashberg May 1, 2016

Ni et al investigated Cephalotaxus mannii Hook f. which led to the isolation of three new diterpenoids, namely, mannolides A−C, and two new Cephalotaxus troponoids. We used the example of Mannolide A (molecular formula C₂₀H₂₄O₅) to challenge our ACD/Structure Elucidator Suite software.

Comparing band-selective HSQC data with non-selective HSQC data

Arvin Moser Apr 6, 2016

There are many variants of 1H-13C HSQC experiments that can used for elucidating unknown molecules. In particular, band-selective HSQC data can assist with the data interpretation of correlations with regions exhibiting ambiguous assignments.1 For the following unknown compound, two 1H -13C HSQC spectra were collected. Both datasets (bsgHSQC and gHSQC) were processed with the same...

Sarglaperoxide A

Mikhail Elyashberg Apr 1, 2016

From investigating the constituents of Sarcandra glabra, P. Wang et al isolated a pair of structurally-related terpene lactones, sarglaperoxides A and B. The original experimental data related to Sarglaperoxide A (molecular formula C₂₃H₂₈O₅) were used to challenge ACD/Structure Elucidator Suite and determine if the software could reliably elucidate this novel structure.

Teotihuacanin

Mikhail Elyashberg Mar 1, 2016

Bautista et al reinvestigated the chemical composition of S. amarissima. As a result, Teotihuacanin (molecular formula C₂₀H₂₀O₆), an unusual rearranged clerodane diterpene with a new carbon skeleton containing a spiro-10/6 bicyclic system, was isolated from the leaves and flowers of Salvia amarissima.

Ruthmycin

Mikhail Elyashberg Feb 1, 2016

Ruthmycin (molecular formula C₂₁H₂₂O₇) possesses an unprecedented signature C3 bridge and a corresponding fused six-member ring. In the context of known frenolicin-type scaffolds, the presence of a C-3/C-4 double bond is also unprecedented.

Assistance with Structure Verification: Will Quantum Computing Enhance NMR Prediction?

Steve Hayward Dec 16, 2015

The algorithms of ACD/NMR Predictors are perhaps the unsung heroes of our software. But after becoming ubiquitous in our products (and that of other companies) is there any way to estimate how useful it is to have access to accurate NMR predictions?

Callyspongiolide

Mikhail Elyashberg Dec 1, 2015

Callyspongiolide Macrolides have been reported from various marine macroorganisms, but are especially prominent for marine sponges. Many macrolides display potent anti-proliferative properties against cancer cells, making them promising leads for the development of new chemo-therapeutic agents. Due to their unusual structures and pronounced bioactivity, these compounds continue to be exciting targets for realizing a total...

Tronoharine

Mikhail Elyashberg Nov 1, 2015

Tronoharine was isolated in a small amount as a minor alkaloid from a sample of T. corymbosa and given a proposed structure. In a more recent work, it was obtained in a more significant amount, which enabled the authors to reevaluate the previously proposed structure. Structure Elucidator Suite was used to confirm the newly proposed structure of Tronoharine ((molecular formula C₂₁H₂₄N₂O₂).

Compound Identification for Natural Products and Synthetic Compounds

Arvin Moser Oct 7, 2015

In collaboration with Sequoia Sciences Inc., we developed a strategy for the dereplication of a complete or a partial structure using 1H NMR, 1H–13C HSQC and 1H–1H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. The work was based on 18...

Spirochensilide A

Mikhail Elyashberg Oct 1, 2015

Zhao et al isolated two novel rearranged triterpenoids from the leaves and twigs of A. chensiensis.—Spirochensilides A and B. The spectroscopic data used to elucidate the structure of Spirochensilide A (molecular formula C₃₀H₄₂O₅), a compound containing unprecedented spiro-[5,6]system, were used to challenge ACD/Structure Elucidator Suite.

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