nightshift: A Python program for plotting simulated NMR spectra from assigned chemical shifts from the Biological Magnetic Resonance Data Bank

2021 ◽  
Author(s):  
Ian J. Fucci ◽  
R. Andrew Byrd
Keyword(s):  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Data Bank ◽  
Magnetic Resonance Data ◽  
Resonance Data

Nuclear magnetic resonance studies of tertiary phosphine hydrobromides

1968 ◽  
Vol 46 (12) ◽  
pp. 2071-2074 ◽  
Author(s):  
Samuel O. Grim ◽  
William McFarlane
Keyword(s):  
Magnetic Resonance ◽  
Proton Magnetic Resonance ◽  
Chemical Shifts ◽  
Group Contributions ◽  
Tertiary Phosphine ◽  
Magnetic Resonance Studies ◽  
Magnetic Resonance Data ◽  
Tertiary Phosphines ◽  
Resonance Data ◽  
Proton Magnetic Resonance Data

Phosphorus and proton magnetic resonance data are presented for hydrobromides of 15 tertiary phosphines, of which 5 are trialkylphosphines, 5 are dialkylphenylphosphines, and 5 are diphenylalkylphosphines. The 31P chemical shifts of each of these series of phosphonium compounds are linearly related to the sum of the group contributions (g.c.) of the organic groups on the respective phosphines.

Carbon-13 nuclear magnetic resonance study of phenyl derivatives of B, Si, Sn, P, and Te fluorides

1993 ◽  
Vol 71 (4) ◽  
pp. 526-528 ◽  
Author(s):  
Chengrui Wang ◽  
Yuxiang Mo ◽  
Meehae Jang ◽  
Alexander F. Janzen
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Central Element ◽  
Nuclear Magnetic Resonance Study ◽  
Magnetic Resonance Data ◽  
Resonance Data ◽  
Experimental Values ◽  
Derivatives Of ◽  
Nuclear Magnetic

13C nuclear magnetic resonance data for a variety of phenyl derivatives of boron, silicon, tin, phosphorus, and tellurium fluorides are presented. Neutral, anionic, and cationic complexes are included and the coordination number of the central element varies from 3 to 6. Empirical equations of the 13C chemical shifts of the benzene ring have been deduced by taking into consideration the charge density, dipole moment, and binding energy, and the 13C chemical shifts calculated from these equations deviate from the experimental values by up to 1.4 ppm, but mostly less than 0.7 ppm.

The crystal structure of bis(triphenyltin)telluride and the interpretation of the 119Sn Mössbauer and nuclear magnetic resonance data of the bis(triphenyltin) and bis(trimethyltin) chalcogenides

1983 ◽  
Vol 61 (11) ◽  
pp. 2611-2615 ◽  
Author(s):  
F. W. B. Einstein ◽  
C. H. W. Jones ◽  
T. Jones ◽  
R. D. Sharma
Keyword(s):  
Crystal Structure ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Solution Nmr ◽  
Fold Axis ◽  
X Ray ◽  
X Ray Crystallography ◽  
Magnetic Resonance Data ◽  
Resonance Data

The structure of (Ph3Sn)2Te has been determined by X-ray crystallography. The compound crystallizes in the space group C2/c with a = 18.578(3) Å, b = 7.731(1) Å, c = 25.272(4) Å, β = 117.17(1)°, ρc = 1.702 g cm−3, ρo(CHCl3/CH2I2) = 1.69 g cm−3, and Z = 4. Intensities were measured for 2853 independent reflections (2θ ≤ 50°) of which 2044 were observed (I ≤ 2.3σ(I)) and used in subsequent refinement (final R values were R = 0.034 and Rw = 0.045). The (Ph3Sn)2Te molecule exhibits a "bent" structure in which Sn—Te—Sn = 103.68(2)° and Te—Sn = 2.7266(6) Å and in which the Te atom lies on a crystallographic two-fold axis. Comparison of the present structure with corresponding selenide and sulphide analogues indicates that in all three cases the environment about tin corresponds to that of sp3 hybridisation. The 119Sn Mössbauer quadrupole splittings of (Ph3Sn)3E and (Me3Sn)2E, where E = S, Se, or Te, show a correlation with the 119Sn solution nmr chemical shifts and this correlation is discussed.

Nucleosides. XLIX. Nuclear magnetic resonance studies of 2′-and 3′-halogeno nucleosides. The conformations of 2′-deoxy-2′-fluorouridine and 3′-deoxy-3′-fluoro-β-D-arabinofuranosyluracil

1968 ◽  
Vol 46 (7) ◽  
pp. 1131-1140 ◽  
Author(s):  
Robert J. Cushley ◽  
John F. Codington ◽  
Jack J. Fox
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Proton Proton ◽  
Pyrimidine Nucleosides ◽  
Magnetic Resonance Data ◽  
Twist Conformation ◽  
Resonance Data ◽  
Nuclear Magnetic

Nuclear magnetic resonance data for a series of 2′-halogeno and 3′-halogeno pyrimidine nucleosides are presented. Using a combination of proton–proton and proton–fluorine couplings vs. dihedral angle values 2′-deoxy-2′-fluorouridine is proposed to have an envelope conformation with C–3′ endo, and 1-(3-deoxy-3-fluoro-β-D-arabinofuranosyl)uracil proposed to have a twist conformation with O-ring endo and C–1′ exo. Correlations between substituent electronegativity and both vicinal coupling constants and internal chemical shifts are discussed.Syntheses of several new 2′-halogeno and 3′-halogeno nucleosides are described.

Methods to Determine Phytopharmaceuticals in Tobacco and Tobacco Products. 4th Report: A Procedure to Determine Vamidothion and its Metabolites/Methoden zur Bestimmung von Phytopharmaka in Tabak und Tabakerzeugnissen: IV. Mitteilung: Ein Bestimmungsverfahren fuer Vamidothion und seine Metaboliten

1977 ◽  
Vol 9 (2) ◽  
Author(s):  
A.N. Sagredos ◽  
R. Moser
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Acetic Acid ◽  
Magnetic Resonance ◽  
Aluminium Oxide ◽  
Nuclear Magnetic Resonance Data ◽  
Gas Chromatograph ◽  
Tobacco Products ◽  
Magnetic Resonance Data ◽  
Resonance Data

AbstractBased on previous work (7) a method to simultaneously determine vamidothion [I], vamidothion-sulfoxide [II] and vamidothion sulfone [III] in tobacco has been developed. The compounds are extracted with water/acetone/acetic acid from the tobacco, cleansed over an aluminium oxide column and then determined on the gas chromatograph with the specific sulphur detector. Rates of recovery are 70 % - 92 %, the determination level is 0.1 ppm. Mass spectrometry and nuclear magnetic resonance data of vamidothion [I], vamidothion-sulfoxide [ II ] and vamidothion-sulfone [III] are given.

The metal nuclear magnetic resonance spectra of some tin(II) and lead(II) complexes with polydentate phosphines

1983 ◽  
Vol 61 (8) ◽  
pp. 1795-1799 ◽  
Author(s):  
Philip A. W. Dean
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nmr Spectra ◽  
Narrow Range ◽  
Chemical Shifts ◽  
Nuclear Magnetic Resonance Spectra ◽  
Magnetic Resonance Spectra ◽  
Nuclear Magnetic

The previously reported 1:1 complexes formed in MeNO2, between M(SbF6)2 (M = Sn or Pb) and Ph2P(CH2)2PPh2, PhP[(CH2)2PPh2]2, MeC(CH2PPh2)3, P[(CH2)2PPh2]3, and [Formula: see text] have been studied by metal (119Sn or 207Pb) nmr. The metal chemical shifts span the comparatively narrow range of −586 to −792 ppm and 60 to −269 ppm, relative to the resonance of MMe4, for 119Sn and 207Pb nmr, respectively. The implications of these data regarding the denticity of the ligand in M(P[(CH2)2PPh2]3)2+ are discussed, and a comparison with the metal nmr spectra of related stannous and plumbous complexes is made.

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