# Residual Chemical Shift Anisotropies in the Structure Determination of Small Molecules

**Authors:** Nilamoni Nath, Juan Carlos Fuentes Monteverde, Swaraj Pathak, Christian Griesinger

PMC · DOI: 10.1002/mrc.70064 · Magnetic Resonance in Chemistry · 2025-12-10

## TL;DR

This paper reviews how residual chemical shift anisotropies help determine the structure of small molecules, especially natural products.

## Contribution

The paper introduces and reviews RCSA-based methods for structural elucidation of natural compounds.

## Key findings

- RCSA is a valuable tool for determining the relative configurations of organic molecules in solution.
- The availability of alignment media in organic solvents is important for RCSA measurements.
- RCSA applications are discussed for structural analysis of natural products.

## Abstract

The determination of the relative and absolute configuration of natural compounds is a very challenging task. Among other anisotropic NMR parameters, residual chemical shift anisotropy (RCSA) induced by anisotropic media is an invaluable tool to determine relative configurations of natural and synthetic organic molecules in solution. This review introduces various RCSA‐based methodologies for the structural elucidation of natural products. The current availability of alignment media in organic solvents for RCSA measurements is also discussed as are applications of RCSAs for structural analysis of various natural products.

Plasma neutrophil elastase(ELANE) was markedly elevated in patients with alcohol use disorder, indicating a dysregulated protease‐antiprotease inflammatory balance characterised by decreased SERPINA3. ELANE showed excellent diagnostic specificity(AUC = 0.8683), supporting its potential utility as a neuroinflammatory biomarker for AUD. However, ELANE did not predict relapse, emphasising the importance of social and clinical factors in long‐term recovery.

## Linked entities

- **Genes:** ELANE (elastase, neutrophil expressed) [NCBI Gene 1991], SERPINA3 (serpin family A member 3) [NCBI Gene 12]

## Full-text entities

- **Genes:** SERPINA3 (serpin family A member 3) [NCBI Gene 12] {aka AACT, ACT, GIG24, GIG25}, ELANE (elastase, neutrophil expressed) [NCBI Gene 1991] {aka ELA2, GE, HLE, HNE, NE, PMN-E}
- **Diseases:** RDC (MESH:D018365), LLCs (MESH:D000070657), inflammatory (MESH:D007249), alcohol use disorder (MESH:D000437), neuroinflammatory (MESH:D000090862), neurotoxic (MESH:D020258)
- **Chemicals:** polymer (MESH:D011108), DMSO (MESH:D004121), PS (MESH:D011137), C (MESH:D002244), brucine (MESH:C083806), 2H (MESH:D003903), CHCl3 (MESH:D002725), cyclopentylamine (MESH:C016329), CSA (MESH:D016572), Flurbiprofen (MESH:D005480), divinylbenzene (MESH:C004985), polyglutamates (MESH:D011099), benzene (MESH:D001554), retrorsine (MESH:C003300), GO (MESH:C000628730), oligopeptide (MESH:D009842), Cryptolepine (MESH:C024015), PU (MESH:D011140), PMMA (MESH:D019904), Strychnine (MESH:D013331), hydrogen (MESH:D006859), piperidine (MESH:C032727), TMS (MESH:C073196), alkaloid (MESH:D000470), estrone (MESH:D004970), hydrindane (MESH:C531997), L-valine (MESH:D014633), nitrogen (MESH:D009584), PAN (MESH:C010504), poly (ethylene) (MESH:D020959), CCl4 (MESH:D002251), CL (MESH:D002713), poly (ethylene oxide) (MESH:D011092), PLA (MESH:D000078789), APS (-), EGDMA (MESH:C004919), Efavirenz (MESH:C098320), 13C (MESH:C000615229), polyphenylacetylene (MESH:C519145)
- **Species:** Epicoccum nigrum (species) [taxon 105696], Homo sapiens (human, species) [taxon 9606], Briareum asbestinum (corky sea finger, species) [taxon 86543], Sargassum muticum (Japanese wireweed, species) [taxon 74468], Strychnos nux-vomica (species) [taxon 28545]

## Full text

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## Figures

7 figures with captions in the complete paper: https://tomesphere.com/paper/PMC12867594/full.md

## References

165 references — full list in the complete paper: https://tomesphere.com/paper/PMC12867594/full.md

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Source: https://tomesphere.com/paper/PMC12867594