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Structure Elucidator Suite™

Elucidate Complex Structures From Real Data

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Structure Elucidator Suite™ Overview

Characterize the Best-Fit Structure for Your NMR and MS Data

ACD/Structure Elucidator Suite is the industry-leading software solution for computer-assisted structure elucidation (CASE). It offers a reliable workflow and accurate results for de novo elucidation of complex organic compound structures.

Use Structure Elucidator Suite to:

  • Determine structures using NMR and other analytical data
  • Generate all the candidate structures that fit your NMR and MS data
  • Rank the generated structures and identify the most probable one
  • Determine 3D configuration from a 2D structure using NOESY/ROESY data
  • Dereplicate previously identified compounds
  • Search fragment databases or manually define fragments for partially known structures
  • Report the final structure and add SDFiles to the prediction databases
Benefits

Why Structure Elucidator Suite?

Confidently Determine Relationship between the Structure and Spectra

  • Structure Elucidator Suite uses industry-leading, CASE technology to resolve truly complex chemical structures from experimental data through complete de novo elucidation with quantifiable feedback

Auto-Generate a 2D Map of the Structure That Fits the Data

  • View a Molecular Connectivity Diagram (MCD) that is created from the input NMR and MS data
  • Edit the MCD based on your knowledge and experience to generate all the chemical structures that are consistent with your data

The Most Trusted CASE Software in the Industry

  • >20 years of expertise in structure characterization and NMR prediction, and continuous development contribute to this innovative software application
  • Structure Elucidator has been cited in >1000 peer-reviewed publications

Generate 3D Configurations for 2D Structures

  • Visualize and select the best 3D configuration for your structures using NOESY/ROESY data

Don’t Waste Time on Previously Solved Structures

  • Search the internal library of 2 million structural fragments and 425,000 chemical structures for partial or full structural matches of previously identified compounds
One Software Interface for Analytical Data

Faster Results with Automated Assembly of Data

  • Efficiently resolve structures by collectively extracting information from all your analytical data (i.e., MS, IR, etc.) in a vendor-agnostic platform

Sort, Rank, and Filter with Ease

  • View the ranking and generation of structures in real-time to quickly select the best structure/data fit

Measure and fit residual dipolar couplings to 3D conformers to determine stereochemistry.

How it Works

Structure Elucidation Workflow

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  • 1 Select and process your NMR data (phase, pick peaks, assign, align 1D curves with 2D spectra, etc.)
  • 2 Extract the molecular formula (MF) from high-resolution MS
  • 3 Automatically generate a Molecular Connectivity Diagram (MCD)
  • 4 Edit the MCD based on previous knowledge about the structure
  • 5 The software generates all potential structures based on the user-defined restrictions and input data
  • 6 Automatically sort and filter the candidates to determine the best match
Customer Reviews
“We have just used ACD/Labs to solve an amazing structure. It worked like a dream...we just used 1H, 13C, HSQC and HMBC, manually picked the peaks (they were very well resolved) which took about 10 minutes. The software solved the structure in less than 30 seconds, producing just one possible structure which was the correct one! It's an organic molecule with an unprecedented carbon backbone, and I think we really would have struggled to work it out ourselves.”

Dr. John Lowe
NMR Spectroscopist/Academic Lab Co-ordinator, University of Bath

The Most Used CASE Software on the Market

With more than two decades of development and contribution to de novo structure elucidation of thousands of natural and synthesized compounds, Structure Elucidator Suite has been featured in hundreds of peer-reviewed articles on Computer-Assisted Structure Elucidation. Including one of the most-accessed articles of all time in the Journal of Cheminformatics entitled “Computer-Assisted Methods for Molecular Structure Elucidation- Realizing a Spectroscopist’s Dream”

Peer-Reviewed Articles

Product Features

Features of Structure Elucidator

  • A minimum set of 1D 1H, COSY, 1H–13C HSQC, 1H–13C HMBC is recommended for use by CASE systems
  • Molecular formula (MF) can be automatically generated from high-resolution MS spectra
  • All major types of analytical data, such as MS and IR, are supported
  • Find starting points for structure elucidation using the internal fragment library
  • A fragment can be automatically defined based on the starting material or analogs of the proposed structure
  • The difficulty of each problem is assessed automatically based on the information provided and the dataset
    • In truly complex datasets, higher difficulty indicates longer elucidation time
    • A difficult task may be indicative of errors in peak picking or insufficient correlations for some atoms
  • The MCD provides a 2D connectivity map of atoms and their correlations. It is generated automatically and can be manually edited
    • It is the starting point for structure generation
    • Different carbon hybridizations are denoted by different colors as calculated from the 1H and 13C chemical shifts
  • The MCD can be updated with forbidden and obligatory bonds (i.e., include or exclude known structure fragments, functional groups, ring sizes, etc.)

Compatible with All Your Instruments and Techniques

  • JEOL
See All Supported Formats

Simplify Dereplication with Known Structure Identification

Speed up the identification of compounds with NMR data using a database of over 110 million known structures from open chemistry databases (e.g., PubChem) along with their predicted 13C NMR signals. Quickly identify whether an unknown compound has already been characterized by matching its experimental 1D (13C NMR) or 2D (1H-13C HSQC and 1H-13C HMBC) signal entries to those in the database.

More Reasons to Use Structure Elucidator Suite

Why Use a Computer to Elucidate Structures?

Computer-assisted structure elucidation (CASE) systems have significantly facilitated de novo structure elucidation, especially where the traditional (manual) methods would have been challenging or failed.

As compounds become larger and more complex, the number of possible constitutional isomers increases exponentially. While it may be manageable to resolve structures with 6-8 carbon atoms, as the number of carbon increases, the job becomes exponentially challenging. For example, an unbiased approach to characterizing a structure with 30 carbons means considering a few billion possible isomers.

With knowledge of chemistry, you may still be considering hundreds/thousands of potential structures. Adding heteronuclear atoms further expands the possible combinations. This is a formidable task to solve manually, regardless of your level of expertise.

In addition, the next closest structure to the best structure may only be slightly different, which makes it too difficult to distinguish without the assistance of chemically intelligent software.

CASE ensures that no potential candidate structures are overlooked, and all structural possibilities are considered. The inclusion of chemical shift prediction means that Structure Elucidator will suggest selecting the most probable structure in a fraction of the time of manual characterization.

Structure Elucidator Tutorial

Try the free structure elucidation tutorial with included example data. This limited version is available to introduce computer-assisted structure elucidation (CASE). For best results, use the software as an accompaniment to the book “Computer-Based Structure Elucidation from Spectral Data,” by M. Elyashberg and A. Williams.

Note: This tutorial package includes all the processing and interpretation functionality of Structure Elucidator Suite, but you will not be able to import new analytical data/spectra or save results to the database. This software is for educational use only.

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Structure Elucidation Challenge

We are confident that ACD/Structure Elucidator Suite can solve really tough structures so we invite you to see for yourself. Challenge us to solve your toughest structures! Send us the data for an elucidation you have completed. We’ll send you the structure the software suggests.
We’ve worked through data for lots of complicated elucidations with a 100% success rate!

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What's New!

What’s New in Structure Elucidator Suite v2024

  • Check for the presence of phenyl fragments before structure generation to cut down on computation time
  • Perform dereplication with Known Structure ID with thousands more predicted 13C NMR spectra and molecular weights in the PubChem database
  • Enhanced normalization of 1H peak integrals to better support structure verification workflows
  • New automatic peak picking algorithm for HMBC spectra in the presence of noisy 13C data
  • Updated prediction databases containing thousands more structures, chemical shifts, and coupling constants
  • Greater flexibility in reporting of multiplets

Read the Full List of What’s New

Learn More about Structure Elucidator Suite
Blog

Wheldone

Oberlies and co-workers isolated a new natural product, Wheldone (molecular formula C25H34O6). Its structure was elucidated by one- and two-dimensional NMR and mass spectrometry. We used data from this article to challenge Structure Elucidator Suite.
Blog

Setosol

Okeke et al. reported the isolation of a novel catechol, Setosol (molecular formula C15H16O5). They acknowledged that this structure was unique amongst natural products, and such a ring system also appeared to be unknown amongst synthetic compounds. Considering the unusual properties of the structure, Bates et al. performed its verification and subsequent structure revision. Structure Elucidator Suite confirmed the structure revision through a comparison of NMR spectra of Setosol with those corresponding to the structure.
Blog

Two Polyenol Natural Products (Adenosine and Uridine)

In a 2023 article published in Eur. J. Org. Chem, the incorrect structures of two natural products and their subsequent reassignment was discussed. Here we discuss how Structure Elucidator Suite was used to verify these structures.
Virtual Symposium

Unveiling Spectral Secrets—Structure Elucidation & Verification Virtual Symposium

Join us to hear industry-leading experts share how they leverage software to make the most of their data and enhance their structure elucidation and verification workflows.
Blog

Boerelasin B

The structure of Boerelasin B (molecular formula C29H35NO4) was determined from 1D and 2D NMR spectra as well as by comparison of the spectroscopic data with those of a known similar structure isolated from the same fungus. The NMR data obtained were used by us for challenging Structure Elucidator Suite.
Blog

Norflavicansone

The structure elucidation of norflavicansone, a proton-deficient metabolite, was carried out using CASE and DFT calculations with Structure Elucidator Suite.
Blog

NMR Spectroscopy Data—Beyond Single Structure Verification

NMR spectroscopy’s versatility as both a qualitative and quantitative tool makes it indispensable in modern analytical laboratories. Explore a selection of the sophisticated capabilities of NMR data and how ACD/Labs’ portfolio of software for NMR data analysis enhances these workflows.
Blog

Hectoramide B

The 1H NMR spectrum of Hectoramide B (molecular formula C34H50N4O7) was remarkably similar to that of the previously determined structure of hectoramide A. This posed a difficult structure elucidation, but by introducing minor structural constraints into Structure Elucidator Suite, this challenging problem was solved in a few minutes (in this case using the IR spectrum).
Blog

Janthinolide A

The structure of janthinolide A was established using MS spectrometry in combination with 1D and 2D NMR data (molecular formula C23H32N2O7), however it was later amended with the use of Structure Elucidator Suite combined with DFT based NMR chemical shift prediction.
Presentations

Revision of Natural Product Structures with CASE and DFT

A. Buevich, Merck

This presentation provides insight into how computer assisted structure elucidation can help you assign structures to data with confidence.
Article

Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis

In this paper, we propose using CASE and DFT methods as tools for preventive verification of an originally proposed structure, and elucidation of the correct structure if the original structure is deemed to be incorrect.
Blog

Computer-Assisted Structure Elucidation (CASE): Past, Present, and Future

Computer-assisted structure elucidation (CASE) is the method of using software to determine chemical structures based on spectroscopic data. Read about the evolution of CASE and Prof. Mikhail Elyashberg's lifelong commitment to furthering it's development through ACD/Structure Elucidator.
Presentations

De Novo Structure Determination Using CASE With Bench-Top NMR in the Undergrad Laboratory

Ronald Soong, University of Toronto

Our first Virtual Symposium dedicated to the academic community featured presentations from invited speakers who will discuss how they use…
Webinar

Webinar II: What’s in my NMR tube? An overview to the process of structure characterization

D. Argyropoulos, ACD/Labs

In the second webinar of our series, we will advance to unknown structure elucidation using computer assisted structure elucidation (CASE)….
Blog

Shining a Light on Dark Data | How Pfizer collects analytical knowledge for access and reuse from anywhere, at any time

Pfizer’s Scientific Data Cloud (SDC) is helping scientists access information quickly and easily, respond to regulatory inquiries in a timely manner, and accelerating the product development pipeline. Read more about our joint webinar highlighting the use of ACD/Spectrus to handle analytical data within the SDC.
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