NMR Resurrector

References

Banfi, D.; Patiny, L. www.nmrdb.org: Resurrecting and processing NMR spectra on-line Chimia, 2008, 62(4), 280-281.

A great amount of NMR information is currently available in the form of scientific publications. However, this information is not readily accessible in the format required for complex searches.

The Resurrector enables the user to easily import these in-line spectral descriptions and creates an assigned visual representation that can be seamlessly integrated in the attribution process.

How to proceed ?
1.	Copy and paste the NMR assignment string: 1H NMR (CDCl3): ? = 0.84 (3 H, t, J = 7.4 Hz, CH3), 0.94 (3 H, t, J = 7.4 Hz, CH3), 1.23 [6 H, q, J = 6.9 Hz, P(O)OCH2CH3], 1.51 (4 H, m, CH2), 2.20 (1 H, sextet, J = 6.6 Hz, CH), 3.80 (3 H, s, OCH3), 4.01 [4 H, m, P(O)OCH2CH3], 4.63 (1 H, d, JH,P = 17.1 Hz, NCHP), 6.88 (2 H, d, J = 8.6 Hz, CH), 7.46 (2 H, dd, J = 8.6 Hz, JH,P = 2.3 Hz, CH), 7.56 (1 H, dd, J = 6.6 Hz, JH,P = 4.6 Hz, HC=N)
2.	Click here to resurect the spectrum. You may now click on the spectrum and check each assignment by going over the peak labels.
3.	Draw a molecule, test with this phosphonate derivative or upload a molfile: CCOP(=O)(OCC)C(N=CC(CC)CC)c1ccc(OC)cc1 JME 2003.12 Tue Aug 16 19:53:46 CEST 2005 24 24 0 0 0 0 0 0 0 0999 V2000 8.1591 5.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0E-4 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 11.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 3.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 8.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 7.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 6.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 4.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 5.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 24 2 0 0 0 0 7 16 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END
4.	Get the result in ACS format or as a table of assignments.

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