A New Tool for NMR Crystallography: Complete 13C/15N Assignment of Organic Molecules at Natural Isotopic Abundance Using DNP-Enhanced Solid-State NMR

摘要: NMR crystallography of organic molecules at natural isotopic abundance (NA) strongly relies on the comparison assigned experimental and computed chemical shifts. However, a broad applicability this approach is often hampered by still limited 1H resolution and/or difficulties in assigning 13C 15N resonances without use structure-based shift calculations. As shown here, such can be overcome 13C–13C for first time 15N–13C correlation experiments, recorded with help dynamic nuclear polarization. We present complete de novo resonance assignment NA self-assembled 2′-deoxyguanosine derivative presenting two different asymmetric crystallographic unit cell. This method exclusively based aforementioned spectra an important addition to approach, rendering firstly straightforward, being secondly prerequisite distance measu...