13C chemical shift data for 1,7-dioxaspiro[5.5]undecanes and related compounds

1981 ◽  
Vol 59 (7) ◽  
pp. 1132-1139 ◽  
Author(s):  
Normand Pothier ◽  
Daryl D. Rowan ◽  
Pierre Deslongchamps ◽  
John K. Saunders
Keyword(s):  
Chemical Shift ◽  
Bicyclic Compounds ◽  
Oxygen Heterocycles ◽  
Chemical Shift Data ◽  
13C Chemical Shift ◽  
Related Compounds ◽  
Shift Data

The carbon-13 chemical shift data for a series of 1,7-dioxa-, 1-oxa-7-thia-, and 1,7-dithiaspiro[5,5]undecanes and related compounds are presented. Analysis of this data led to structural and stereochemical assignments. The results show that the unsubstituted spiro bicyclic compounds exist in the conformation shown as conformation a. It is shown that the 13C chemical shift parameters developed for cyclohexane derivatives can be applied to the sulfur but not to the oxygen heterocycles.

The chemistry of pyrrolic compounds. LV. 13C chemical shift data for the isomeric protoporphyrins

1984 ◽  
Vol 37 (2) ◽  
pp. 335 ◽  
Author(s):  
RJ Abraham ◽  
PS Clezy ◽  
Lv Thuc
Keyword(s):  
Chemical Shift ◽  
Side Chain ◽  
Methine Carbon ◽  
Chemical Shift Data ◽  
13C Chemical Shift ◽  
Derivatives Of ◽  
Shift Data

The 13C n.m.r, spectra of the 15 isomeric protoporphyrin dimethyl esters have been determined. Measurements were made on the zinc chelate derivatives of the porphyrins in the presence of pyrrolidine and assignments are given for the side chain and methine carbon atoms.

ChemInform Abstract: CARBON-13 CHEMICAL SHIFT DATA FOR 1,7-DIOXASPIRO(5.5)UNDECANES AND RELATED COMPOUNDS

1981 ◽  
Vol 12 (33) ◽  
Author(s):  
N. POTHIER ◽  
D. D. ROWAN ◽  
P. DESLONGCHAMPS ◽  
J. K. SAUNDERS
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Data ◽  
Related Compounds ◽  
Shift Data

scholarly journals N 6-Trimethyl-lysine metabolism. Structural identification of the metabolite 3-hydroxy-N6-trimethyl-lysine

1980 ◽  
Vol 188 (2) ◽  
pp. 521-527 ◽  
Author(s):  
Raymond F. Novak ◽  
Terrence J. Swift ◽  
Charles L. Hoppel
Keyword(s):  
Molecular Structure ◽  
Chemical Shift ◽  
Functional Group ◽  
Group Analysis ◽  
Resonance Spectroscopy ◽  
13C Nuclear Magnetic Resonance ◽  
Chemical Shift Data ◽  
Functional Group Analysis ◽  
13C Chemical Shift ◽  
Shift Data

1H and 13C nuclear-magnetic-resonance spectroscopy and functional-group analysis were used to determine the molecular structure of an isolated metabolite (IIb) of trimethyl-lysine as 3-hydroxy-N6-trimethyl-lysine, an important intermediate in the conversion of trimethyl-lysine into trimethylammoniobutyrate and carnitine [Hoppel, Cox & Novak (1980) Biochem. J.188, 509–519]. Functional-group analysis revealed the presence of a primary amine and reaction of metabolite (IIb) with periodate yielded 4-N-trimethylammoniobutyrate as a product, showing 2,3-substitution on the molecule and suggesting that the 3-substitution on the molecule may be an alcohol ([unk]CH–OH), amine ([unk]CH[unk]–NH2) or carbonyl ([unk]C=O) functional group. 1H integration ratios, 1H and 13C chemical-shift data and 1H and 13C signal multiplicities from the sample (IIb) were used to complete the identification of metabolite (IIb) as 3-hydroxy-N6-trimethyl-lysine. For example, the proton multiplet at δ 4.2p.p.m. and doublet at δ 4.1p.p.m., positions representative of amine or alcohol substitution on methylene carbon atoms, integration ratios of 1:1:2:9:4 and a positive ninhydrin test suggest 3-hydroxy-N6-trimethyl-lysine as the molecular structure for metabolite (IIb). 13C chemical-shift data obtained from the sample (IIb) and compared with several model compounds (trimethylammoniohexanoate, trimethyl-lysine and 3-hydroxylysine) resulted in generation of the spectrum of the metabolite and allowed independent identification of metabolite (IIb) as 3-hydroxy-N6-trimethyl-lysine. The 1H spectrum of erythro- and threo-3-hydroxylysine are presented for comparison, and the 1H and 13C n.m.r. spectra of the erythro-isomer support this analysis.

1H and 13C Chemical Shift Data of Some Ommochrome Models: Substituted Benzo[3,2-a]-5H-phenoxazin-5-one

Heterocycles ◽  
1992 ◽  
Vol 34 (9) ◽  
pp. 1829 ◽  
Author(s):  
Michelangelo Parrilli ◽  
Adele Bolognese
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Data ◽  
13C Chemical Shift ◽  
Shift Data

Metabolites of bird's nest fungi. Part 10. Carbon-13 nuclear magnetic resonance studies on the cyathins

1978 ◽  
Vol 56 (16) ◽  
pp. 2197-2199 ◽  
Author(s):  
William A. Ayer ◽  
Thomas T. Nakashima ◽  
Dale E. Ward
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Magnetic Resonance Studies ◽  
Chemical Shift Data ◽  
Related Compounds ◽  
Shift Data ◽  
Methyl Acetal ◽  
Magnetic Resonance Spectra

The carbon-13 magnetic resonance spectra of cyathin A3 and several related compounds have been measured and the chemical shifts have been assigned. The chemical shift data have been used to determine the stereochemistry at C-1 in cyafrin A4 and to determine the position of the bromine in 1-bromoallocyathin A3 methyl acetal.

Chemical‐Shift Data for Water and Aqueous Solutions

1966 ◽  
Vol 45 (9) ◽  
pp. 3296-3298 ◽  
Author(s):  
Heinrich H. Rüterjans ◽  
Harold A. Scheraga
Keyword(s):  
Chemical Shift ◽  
Aqueous Solutions ◽  
Chemical Shift Data ◽  
Shift Data

Additivity Relationships in Carbon-13 Chemical Shift Data for the Linear Alkanes

1963 ◽  
Vol 85 (11) ◽  
pp. 1701-1702 ◽  
Author(s):  
Edward G. Paul ◽  
David M. Grant
Keyword(s):  
Chemical Shift ◽  
Linear Alkanes ◽  
Chemical Shift Data ◽  
Shift Data

scholarly journals Bayesian inference of protein structure from chemical shift data

PeerJ ◽  
2015 ◽  
Vol 3 ◽  
pp. e861 ◽  
Author(s):  
Lars A. Bratholm ◽  
Anders S. Christensen ◽  
Thomas Hamelryck ◽  
Jan H. Jensen
Keyword(s):  
Protein Structure ◽  
Bayesian Inference ◽  
Chemical Shift ◽  
Chemical Shift Data ◽  
Shift Data
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