Carbon-13 nuclear magnetic resonance spectral study of some isomeric derivatives of 2-methoxytropone. Troponoid-II

1979 ◽  
Vol 57 (15) ◽  
pp. 1949-1957 ◽  
Author(s):  
J. F. Bagli ◽  
T. Bogri ◽  
B. Palameta ◽  
M. St-Jacques
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Charge Transfer ◽  
Magnetic Resonance ◽  
Spectral Study ◽  
Nmr Spectra ◽  
Membered Ring ◽  
Electronic Charge ◽  
Derivatives Of ◽  
Electronic Charge Transfer ◽  
C Nmr

The 13C nmr spectra of several isomeric monosubstituted derivatives of 2-methoxytropone together with some dibromo derivatives have been obtained and analysed. Substituent parameters were defined and shown to exhibit additivity. Differences with corresponding parameters for monosubstituted benzene analogs suggest proximity interactions between the 3-substituents and the 2-OCH3 group as well as between 7-substituents and the adjacent carbonyl group. The data indicates that the OCH3 group is a convenient probe to investigate the orientation of mesomeric electronic charge transfer to the various carbons of the tropone seven-membered ring. Finally, it is demonstrated that 13C nmr is quite useful to distinguish between the various substituted 2-methoxytropones.

scholarly journals Applications D'Intelligence Artificielle Dans La Chimie Organique. XVII. Nouveaux Programmes Du Projet SISTEMAT

1994 ◽  
Vol 12 (2) ◽  
pp. 91-98 ◽  
Author(s):  
Vincente de Paulo Emerenciano ◽  
Gilberto do V. Rodrigues ◽  
Patricia A. T. Macari ◽  
Sandra A. Vesti ◽  
Joao H. G. Borges ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Natural Products ◽  
Magnetic Resonance ◽  
Data Base ◽  
Mass Spectroscopy ◽  
Nmr Spectra ◽  
Heuristic Rules ◽  
Structure Generation ◽  
Natural Products Chemistry ◽  
C Nmr

This work describes the new improvements of the SISlEMAT project, one system for structural elucidation mainly in the field of Natural Products Chemistry. Some examples of the resolution of problems using13C Nuclear Magnetic Resonance and Mass Spectroscopy are given. Programs to discover new heuristic rules for structure generation are discussed. The data base contains about 100013C NMR spectra.

13C nuclear magnetic resonance and Raman investigations of aqueous carbon dioxide systems

1982 ◽  
Vol 60 (8) ◽  
pp. 1000-1006 ◽  
Author(s):  
Theresa M. Abbott ◽  
Gerald W. Buchanan ◽  
Peeter Kruus ◽  
Keith C. Lee
Keyword(s):  
Carbon Dioxide ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Linear Relationship ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Carbonate Ion ◽  
13C Nuclear Magnetic Resonance ◽  
Wide Range ◽  
C Nmr

13C-nmr spectra of carbon dioxide in water are reported for a wide range in pH. Chemical shifts were determined for the following species: CO2(g), CO2(aq), HCO3−(aq), CO32−(aq). A linear relationship was found between the shift of the 13C line and the fraction of carbonate ion calculated to be present, as well as between the ratio of the area under the 1067 cm−1 (carbonate) Raman peak to the sum of the area under the 1067 cm−1 and 1017 cm−1 (bicarbonate) peaks and the fraction carbonate.

13C n.m.r. studies. IX. Carbonyl carbon shieldings of some cyclopropyl ketones

1967 ◽  
Vol 45 (3) ◽  
pp. 225-231 ◽  
Author(s):  
D. H. Marr ◽  
J. B. Stothers
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Primary Objective ◽  
Membered Ring ◽  
Carbonyl Carbon ◽  
Nuclear Magnetic Resonance Spectra ◽  
Carbonyl Grouping ◽  
Cyclopropyl Ketones ◽  
Derivatives Of ◽  
Related Compounds

The 15.1 Mc/s 13C nuclear magnetic resonance spectra of 15 aliphatic and alicyclic ketones having a three-membered ring alpha to the carbonyl group have been obtained and the shieldings of their carbonyl carbon nuclei are reported. A number of derivatives of bicyclo-[4.1.0]heptan-2-one, bicyclo[3.1.0]hexan-2-one, spiro[2.5]octan-4-one, and spiro[2.4]heptan-4-one have been included. The primary objective was to investigate the question of conjugation of the cyclopropyl ring with a carbonyl grouping, since we had shown previously that 13C shieldings of carbonyl carbons are significantly affected by conjugative interactions. The 13C data for several related compounds were obtained to aid in our assessment of the cyclopropyl results. Some evidence of cyclopropyl conjugation is presented.

scholarly journals Carbon-13 nuclear magnetic resonance spectra of oxazoles

1979 ◽  
Vol 57 (23) ◽  
pp. 3168-3170 ◽  
Author(s):  
Henk Hiemstra ◽  
Hendrik A. Houwing ◽  
Okko Possel ◽  
Albert M. van Leusen
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Proton Coupling ◽  
Nuclear Magnetic Resonance Spectra ◽  
C Nmr ◽  
Magnetic Resonance Spectra ◽  
Nuclear Magnetic

The 13C nmr spectra of oxazole and eight mono- and disubstituted derivatives have been analyzed with regard to the chemical shifts and the various carbon–proton coupling constants of the ring carbons. The data of the parent oxazole are compared with thiazole and 1-methylimidazole.

Aliphatic diazo compounds. XIV. The synthesis of 7-substituted 3-diazo-2-norbornanones and the infrared and proton and carbon-13 nuclear magnetic resonance spectra of these diazo ketones and their precursors

1984 ◽  
Vol 62 (9) ◽  
pp. 1751-1766 ◽  
Author(s):  
Peter Yates ◽  
John David Kronis
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Diazo Compounds ◽  
Lower Field ◽  
Tert Butyl ◽  
H Nmr ◽  
Nuclear Magnetic Resonance Spectra ◽  
C Nmr ◽  
Shielding Effects

syn- and anti-7-Isopropyl-2-norbornanone (5 and 6) were prepared by catalytic hydrogenation of 7-isopropylidene-2-norbornanone; syn- and anti-7-benzhydryl-2-norbornane (9 and 10) were prepared in analogous fashion. Ketones 5 and 6 and syn- and anti-7-tert-butyl-2-norbornanone (7 and 8) were converted to the corresponding 3-diazo-2-norbornanones 1–4 via the monotosylhydrazones 44–47 of the corresponding α-diketones 40–43. The 1H and 13C nmr spectra of 1–10, 40–47, and their precursors have been analyzed. The 1H nmr spectra of the diazo ketones 1–4 have their C-1 and C-4 bridgehead proton signals shifted to higher and lower field, respectively, relative to the bridgehead signals of the corresponding diketones. The 13C nmr spectra of all pairs of bicyclic epimers shown γ-gauche shielding effects by the 7-substituent at (sp3) C-3 in the syn compounds and at C-5 and C-6 in the anti compounds. A converse effect is found at (sp2) C-2 (and C-3 in the diketones). Comparison of the magnitude of the shielding effects of C-7 methyl, isopropyl, benzhydryl, and tert-butyl substituents gives evidence of δ deshielding effects at C-3 in the syn compounds and at C-5 and C-6 in the anti compounds by methyl substituents on C-8.

13C nuclear magnetic resonance studies. 58. 13C spectra of a variety of bicyclo[2.2.2]octane derivatives. Further definition of the deshielding δ effect

1976 ◽  
Vol 54 (6) ◽  
pp. 917-925 ◽  
Author(s):  
J. B. Stothers ◽  
C. T. Tan
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Magnetic Resonance Studies ◽  
13C Nuclear Magnetic Resonance ◽  
Definition Of ◽  
C Nmr ◽  
Nuclear Magnetic

The 13C nmr spectra of 35 bicyclo[2.2.2]octane and -octene derivatives have been determined to extend our examinations of the effects of stereochemistry on the shieldings of closely neighboring carbons. This series includes a variety of methyl substituted bicyclooctanols and -octenols as well as the corresponding hydrocarbons and some bicyclooctanones. With the bicyclo[2.2.2]octane skeleton it is possible to examine an array of systems having substituents separated by three and four bonds in a variety of orientations. The interactions, termed γ and δ effects, respectively, produce distinctive shielding variations which are useful for stereochemical elucidations. Particularly interesting are the pronounced shifts observed for the carbons bearing closely neighboring substituents. Characteristically, for vicinal substituents, these carbons are shielded while for syn-axial δ interactions, these carbons are deshielded by as much as 8.6 ppm. The results are compared with the trends found in other sterically crowded Systems.

Amino-acid zwitterion equilibria: vibrational and nuclear magnetic resonance studies of methyl-substituted thiazolidine-4-carboxylic acids

1986 ◽  
Vol 64 (6) ◽  
pp. 1215-1219 ◽  
Author(s):  
H. E. Howard-Lock ◽  
C. J. L. Lock ◽  
M. L. Martins ◽  
P. S. Smalley ◽  
R. A. Bell
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Amino Acid ◽  
Magnetic Resonance ◽  
Infrared Spectra ◽  
Nmr Spectra ◽  
Infrared And Raman Spectra ◽  
Solid Samples ◽  
Magnetic Resonance Studies ◽  
Cysteine Hydrochloride ◽  
C Nmr

Infrared and Raman spectra (4000–100 cm−1) of solid samples of six different methyl substituted thiazolidine products of D-penicillamine and L-cysteine hydrochloride have been observed and assigned. Infrared spectra in D2O solutions have been obtained for comparison in order to study the amino-acid zwitterion equilibria. Proton and 13C nmr spectra for the compounds have also been measured.

Alkanes with multiple asymmetric centers: synthesis, identification, and 13C nuclear magnetic resonance spectra

1979 ◽  
Vol 57 (4) ◽  
pp. 367-376 ◽  
Author(s):  
Pierre Lachance ◽  
S. Brownstein ◽  
Arthur M. Eastham
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Aliphatic Hydrocarbons ◽  
Capillary Chromatography ◽  
Nuclear Magnetic Resonance Spectra ◽  
13C Nuclear Magnetic Resonance ◽  
Capillary Glc ◽  
C Nmr ◽  
Magnetic Resonance Spectra

The identification of aliphatic hydrocarbons containing multiple asymmetric centers can be difficult because of the complexity of the nmr spectra and because in capillary chromatography the diastereomers may be resolved to varying degrees. We suggest that the most effective method for identifying such hydrocarbons is through the pattern of retention times developed by the mixture of diastereomers on a suitable capillary glc column.This paper presents the results of some studies of a series of alkanes having the general form C2H5—(CH—CH3)n—R, where n = 1 to 4, and includes the syntheses and 13C nmr spectra of the compounds.

scholarly journals 13C-nmr Spectroscopy to Monitor Sugars in Pitch of Internodes of a sh2 Corn at Developmental Stages

HortScience ◽  
1998 ◽  
Vol 33 (6) ◽  
pp. 980-983 ◽  
Author(s):  
V.M. Russo ◽  
J. Williamson ◽  
K. Roberts ◽  
J.R. Wright ◽  
N. Maness
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Magnetic Resonance Spectroscopy ◽  
Nuclear Magnetic Resonance Spectroscopy ◽  
Nmr Spectra ◽  
Developmental Stages ◽  
Sweet Corn ◽  
Resonance Spectroscopy ◽  
C Nmr ◽  
Nuclear Magnetic

Sugars move through stalks to be deposited in kernels in sweet corn (Zea mays L.). Concentrations of sugars in stalks change as plants pass through developmental stages. To follow such changes, carbon-13 nuclear magnetic resonance spectroscopy (C-nmr), a technology that can measure concentrations of sugars in tissues, was compared with analysis by high-performance liquid chromatography (HPLC). A shrunken-2 hybrid (cv. Illini Gold), was monitored from mid-whorl to fresh-market maturity (R3). Internodes near the base of the stalk, just below the ear, and between an ear and the tassel were sampled at each developmental stage. Chemical shifts in C-nmr spectra were measured in parts per million hertz (ppm) down-field relative to tetramethyl silane. Through silk emergence (R1) C-nmr spectra were similar regardless of internode, having line positions between 60 and 105 ppm. Unique lines for glucose, fructose, and sucrose were at 96, 98, and 104 ppm, respectively, and mole fractions were similar to those determined by HPLC. The highest concentrations were recorded at R1 for sucrose (26.1 mg·mL-1), from tasseling (VT) through R3 for fructose (avg. 30.4 mg·mL-1), and from VT to R1 for glucose (avg. 32 mg·mL-1). Carbon-13 nuclear magnetic resonance spectroscopy can be used, with minimal sample handling, to monitor sugar concentrations in sweet corn.

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