ACD/Structure Elucidator Challenge
| Got a structure that needs resolving? |
"We had a real problem which had required a fair amount of effort to solve by traditional interpretative means. It involved unknowns resulting from a reaction which had given unexpected products. ACD/Structure Elucidator correctly identified the two structures, and it was particularly impressive to see that training - using one structure to aid generation and ranking of the second - had a great effect."
- Dr. Gary Sharman, AstraZeneca |
Don’t take our word for it. See for yourself how ACD/Structure Elucidator can solve tough structural elucidation by challenging us with your data. Our Application Scientists have accepted data for many challenging elucidations, and have achieved a success rate of 100% to date. Contact elucidator@acdlabs.com for instructions on how to submit data*.
Required Data†
- 1H–13C HMQC, HSQC, HSQC-DEPT, HSQC-TOCSY, or HETCOR
- 1H–13C HMBC, long-range HETCOR, or LR HETCOR variants
- 1H NMR Survey Spectrum
- 1H–1H: COSY, DQF–COSY, TOCSY with short (<= 30 ms mixing time)
- Molecular formula, mass spectrum, or molecular weight (MF is preferred)
† Experimental raw data is preferred over tabularized data. For submitting large datasets, upload the data to http://filex.acdlabs.com/ followed by copy/paste of the upload file address to your e-mail message.
Accepted File Formats: NMR
MS
Additional Optional Data
- 13C NMR Simple Survey or tabularized 13C shifts, multiplicities, and intensities
- For nitrogen-containing compounds: 15N–1H HMQC or HSQC
- For nitrogen-containing compounds: 15N–1H HMBC
- IR spectrum or tabularized data
- MS spectrum or table of peaks
- Other general information, such as starting materials, related molecules (e.g., parent family of natural products), derivatives, metabolites, etc.
- TOCSY (any mixing time)
- XCORFE and other long-range Heteronuclear correlation experiments
- INADEQUATE
- DEPT, APT
- NOESY, NOE-Difference data, ROESY (depending on mixing scheme)
- Information of any impurities present in the data
See a few of the structures that have been resolved through the Elucidator Challenge.
* All data received is considered confidential and will not be disclosed to any third parties without explicit permission of the submitting party. ACD/Labs reserves the right to use the Company name of participants after the successful completion of the challenge.
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