scholarly journals Utilization of Site-Directed Spin Labeling and High-Resolution Heteronuclear Nuclear Magnetic Resonance for Global Fold Determination of Large Proteins with Limited Nuclear Overhauser Effect Data†

Biochemistry ◽  
2000 ◽  
Vol 39 (18) ◽  
pp. 5355-5365 ◽  
Author(s):  
John L. Battiste ◽  
Gerhard Wagner
Keyword(s):  
Nuclear Magnetic Resonance ◽  
High Resolution ◽  
Nuclear Overhauser Effect ◽  
Spin Labeling ◽  
Effect Data ◽  
Overhauser Effect ◽  
Global Fold ◽  
Site Directed Spin Labeling ◽  
Nuclear Overhauser

Chemistry of the Podocarpaceae. XXXII. Stereochemistry of 6-Bromo-7-oxo derivatives of ring-c aromatic diterpenoids

1971 ◽  
Vol 24 (6) ◽  
pp. 1237 ◽  
Author(s):  
RC Cambie ◽  
DR Crump ◽  
WA Denny ◽  
TJ Fullerton
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Aromatic Ring ◽  
Nuclear Overhauser Effect ◽  
Optical Rotatory Dispersion ◽  
Optical Rotatory ◽  
Effect Data ◽  
Overhauser Effect ◽  
Methoxycarbonyl Group ◽  
Nuclear Overhauser ◽  
Derivatives Of

The stereochemistry of 6-bromo-7-oxo derivatives of diterpenoids possessing an aromatic ring c is discussed. Nan-stereospecific bromination of 7-oxo diterpenoids occurs for compounds with an unactivated aromatic ring provided that no methoxycarbonyl substituent is at C 4. It also occurs for a C 19 acetate providing an activating substituent is present at C 12, but not for compounds with a C 4 methoxycarbonyl group even if they possess a C 12 activating substituent. The assignment of configuration of 6-bromo substituents from nuclear magnetic resonance and nuclear Overhauser effect data is examined and limitations to the use of optical rotatory dispersion curves are discussed.

The conformational analysis of piriprost, an inhibitor of leukotriene synthesis, based on high-field nuclear magnetic resonance studies

1985 ◽  
Vol 63 (10) ◽  
pp. 2614-2617 ◽  
Author(s):  
George Kotovych ◽  
Helmut Beierbeck ◽  
David Salmon
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
High Field ◽  
Nuclear Overhauser Effect ◽  
Magnetic Resonance Studies ◽  
Effect Data ◽  
Overhauser Effect ◽  
Phenyl Rings ◽  
Nuclear Overhauser ◽  
Cyclopentene Ring

The analysis of proton nuclear Overhauser effect data for piriprost, (6,9-deepoxy)-6,9-(phenylimino)-Δ6,8 prostaglandin I1, indicates that the cyclopentene ring has the 11E conformation. A long-range nOe effect indicates that the α-chain is folded near the pyrrole and the phenyl rings.

scholarly journals In Silico Modeling of Spirolides and Gymnodimines: Determination of S Configuration at Butenolide Ring Carbon C-4

Toxins ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 685
Author(s):  
Christian Zurhelle ◽  
Tilmann Harder ◽  
Urban Tillmann ◽  
Jan Tebben
Keyword(s):  
In Silico ◽  
Density Functional ◽  
Nuclear Overhauser Effect ◽  
Resonance Spectroscopy ◽  
Functional Theory ◽  
Relative Configuration ◽  
Overhauser Effect ◽  
In Silico Modeling ◽  
Nuclear Overhauser

Only few naturally occurring cyclic imines have been fully structurally elucidated or synthesized to date. The configuration at the C-4 carbon plays a pivotal role in the neurotoxicity of many of these metabolites, for example, gymnodomines (GYMs) and spirolides (SPXs). However, the stereochemistry at this position is not accessible by nuclear Overhauser effect—nuclear magnetic resonance spectroscopy (NOE-NMR) due to unconstrained rotation of the single carbon bond between C-4 and C-5. Consequently, the relative configuration of GYMs and SPXs at C-4 and its role in protein binding remains elusive. Here, we determined the stereochemical configuration at carbon C-4 in the butenolide ring of spirolide- and gymnodimine-phycotoxins by comparison of measured 13C NMR shifts with values obtained in silico using force field, semiempirical and density functional theory methods. This comparison demonstrated that modeled data support S configuration at C-4 for all studied SPXs and GYMs, suggesting a biosynthetically conserved relative configuration at carbon C-4 among these toxins.

A hybrid modeling strategy using Nuclear Overhauser Effect data with contact information

2012 ◽  
Vol 554 ◽  
pp. 190-194 ◽  
Author(s):  
Tae-Rae Kim ◽  
Sunyoung Ji ◽  
Sanghyuk Lee ◽  
In-Sun Chu ◽  
Seokmin Shin ◽  
...  
Keyword(s):  
Nuclear Overhauser Effect ◽  
Hybrid Modeling ◽  
Effect Data ◽  
Overhauser Effect ◽  
Contact Information ◽  
Nuclear Overhauser ◽  
Modeling Strategy
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