ACD/Structure Elucidator Challenge

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^†

1. ¹H–¹³C HMQC, HSQC, HSQC-DEPT, HSQC-TOCSY, or HETCOR
2. ¹H–¹³C HMBC, long-range HETCOR, or LR HETCOR variants
3. ¹H NMR Survey Spectrum
4. ¹H–¹H: COSY, DQF–COSY, TOCSY with short (<= 30 ms mixing time)
5. 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:

Additional Optional Data

1. ¹³C NMR Simple Survey or tabularized ¹³C shifts, multiplicities, and intensities
2. For nitrogen-containing compounds: ¹⁵N–¹H HMQC or HSQC
3. For nitrogen-containing compounds: ¹⁵N–¹H HMBC
4. IR spectrum or tabularized data
5. MS spectrum or table of peaks
6. Other general information, such as starting materials, related molecules (e.g., parent family of natural products), derivatives, metabolites, etc.
7. TOCSY (any mixing time)
8. XCORFE and other long-range Heteronuclear correlation experiments
9. INADEQUATE
10. DEPT, APT
11. NOESY, NOE-Difference data, ROESY (depending on mixing scheme)
12. 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.