NMR spectra database
View article: NMR data of a new compounds from leaves of Psiadia (Cass.) DC., endemic to Reunion Island
NMR data of a new compounds from leaves of Psiadia (Cass.) DC., endemic to Reunion Island Open
This folder contains NMR datasets of new compounds isolated and described in the publication entitled: Metabolomics, molecular networking and phytochemical in-vestigation of Psiadia dentata (Cass.) DC., endemic to Reunion Island: discovery…
View article: NMR data of a new compounds from leaves of Psiadia (Cass.) DC., endemic to Reunion Island
NMR data of a new compounds from leaves of Psiadia (Cass.) DC., endemic to Reunion Island Open
This folder contains NMR datasets of new compounds isolated and described in the publication entitled: Metabolomics, molecular networking and phytochemical in-vestigation of Psiadia dentata (Cass.) DC., endemic to Reunion Island: discovery…
View article: CrystallineHalf-Parent Vinyl-tetrylenes: Synthesisand Coordination Chemistry
CrystallineHalf-Parent Vinyl-tetrylenes: Synthesisand Coordination Chemistry Open
A family of stable, crystalline half-parent vinyl-tetrylenes RL(C2H3)E: (4-6; RL = {[R2PCH2Si(iPr)2](Dipp)N}−; Dipp = 2,6-
View article: Using solid-state NMR to understand the structure of plant cellulose
Using solid-state NMR to understand the structure of plant cellulose Open
The structure of plant cellulose microfibrils remains elusive, despite the abundance of cellulose and its utility in industry. Using 2D solid-state NMR of 13C labelled never-dried plants, six major glucose environments are resolved which a…
View article: In-CellResidue-Resolved NMR of Micromolar α‑Synucleinand Tau at 310 K
In-CellResidue-Resolved NMR of Micromolar α‑Synucleinand Tau at 310 K Open
Aggregates of nonglobular proteins are associated with several degenerative disorders, e.g., α-synuclein and tau involved in Parkinson’s and Alzheimer’s diseases. Do these proteins undergo progressive changes in their conformations and int…
View article: Using ultra-selective NMR to identify small molecule impurities in electrospun polymer nanofibers produced for tissue engineering applications
Using ultra-selective NMR to identify small molecule impurities in electrospun polymer nanofibers produced for tissue engineering applications Open
NMR data supporting "Using ultra-selective NMR to identify small molecule impurities in electrospun polymer nanofibers produced for tissue engineering applications". ABSTRACT: Electrospinning is a widely employed manufacturing platform for…
View article: Effects of NanoporeConfinement on the Conformational,Dynamical, and Self-Assembly Properties of an FG-Repeat Peptide
Effects of NanoporeConfinement on the Conformational,Dynamical, and Self-Assembly Properties of an FG-Repeat Peptide Open
The central channels of nuclear pore complexes (NPCs) in eukaryotic cells are filled with protein chains whose sequences contain characteristic phenylalanine-glycine motifs. Properties of these nanopore-confined FG-repeat sequences are of …
View article: Using ultra-selective NMR to identify small molecule impurities in electrospun polymer nanofibers produced for tissue engineering applications
Using ultra-selective NMR to identify small molecule impurities in electrospun polymer nanofibers produced for tissue engineering applications Open
NMR data supporting "Using ultra-selective NMR to identify small molecule impurities in electrospun polymer nanofibers produced for tissue engineering applications". ABSTRACT: Electrospinning is a widely employed manufacturing platform for…
View article: Synthesis of Phenaliporphyrin,a PAH-Porphyrin Hybrid,from an Acenaphthene-Fused Cyclopropane Dialdehyde
Synthesis of Phenaliporphyrin,a PAH-Porphyrin Hybrid,from an Acenaphthene-Fused Cyclopropane Dialdehyde Open
Phenaliporphyrin, a new aromatic benziporphyrin derivative, has been synthesized from an annulated cyclopropane dialdehyde intermediate. Corey-Chaykovsky cyclopropanation of dimethyl acenaphthylene-1,2-dicarboxylate gave a cyclopropane die…
View article: Metabolic Rewiring in Renal Cell Carcinoma tissue through High-Resolution ¹H NMR Metabolomics
Metabolic Rewiring in Renal Cell Carcinoma tissue through High-Resolution ¹H NMR Metabolomics Open
The uploaded data is an Excel sheet obtained after performing the binning of 1H CPMG NMR spectra acquired using 800 MHz NMR on the tumor tissue and adjacent normal tissue samples of RCC patients.
View article: Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra Open
This repository contains the datasets and pretrained model checkpoints for the paper "Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra" accepted by 39th Conference on Neural Information Processing Systems (…
View article: Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra Open
This repository contains the datasets and pretrained model checkpoints for the paper "Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra" accepted by 39th Conference on Neural Information Processing Systems (…
View article: Metabolic Rewiring in Renal Cell Carcinoma tissue through High-Resolution ¹H NMR Metabolomics
Metabolic Rewiring in Renal Cell Carcinoma tissue through High-Resolution ¹H NMR Metabolomics Open
The uploaded data is an Excel sheet obtained after performing the binning of 1H CPMG NMR spectra acquired using 800 MHz NMR on the tumor tissue and adjacent normal tissue samples of RCC patients.
View article: Dynamics of protein – water mixtures: insight from combined 1H spin-lattice and spin-spin relaxation studies for myoglobin
Dynamics of protein – water mixtures: insight from combined 1H spin-lattice and spin-spin relaxation studies for myoglobin Open
Aiming to reveal the dynamical properties of highly concentrated protein–water systems and validating models of motion, 1H spin-lattice and spin-spin relaxation experiments were performed for myoglobin – H2O (40 % wt. of myoglobin) mixture…
View article: Dynamics of protein – water mixtures: insight from combined 1H spin-lattice and spin-spin relaxation studies for myoglobin
Dynamics of protein – water mixtures: insight from combined 1H spin-lattice and spin-spin relaxation studies for myoglobin Open
Aiming to reveal the dynamical properties of highly concentrated protein–water systems and validating models of motion, 1H spin-lattice and spin-spin relaxation experiments were performed for myoglobin – H2O (40 % wt. of myoglobin) mixture…
View article: Investigation ofa Homoleptic Nickel(II) Complex:Synthesis, Crystal Structure, Computational Insights, and AntimicrobialEfficacy
Investigation ofa Homoleptic Nickel(II) Complex:Synthesis, Crystal Structure, Computational Insights, and AntimicrobialEfficacy Open
A homoleptic nickel(II) complex, [Ni(L)2], where HL = 2-methoxy-6-[(methylimino)methyl]phenol, synthesized via the condensation of bis(3-methoxysalicylaldehyde)nickel(II) with methylamine in methanol, was structurally cha…
View article: Investigation ofa Homoleptic Nickel(II) Complex:Synthesis, Crystal Structure, Computational Insights, and AntimicrobialEfficacy
Investigation ofa Homoleptic Nickel(II) Complex:Synthesis, Crystal Structure, Computational Insights, and AntimicrobialEfficacy Open
A homoleptic nickel(II) complex, [Ni(L)2], where HL = 2-methoxy-6-[(methylimino)methyl]phenol, synthesized via the condensation of bis(3-methoxysalicylaldehyde)nickel(II) with methylamine in methanol, was structurally cha…
View article: Distinct Molten-globule Conformations in an Interacting Protein Domain Resolved via 19F NMR of Fluoroprolines
Distinct Molten-globule Conformations in an Interacting Protein Domain Resolved via 19F NMR of Fluoroprolines Open
The files NCBD_WT.zip, NCBD_P13S.zip, NCBD_P13R.zip, NCBD_P30S.zip and NCBD_P30R.zip contains both NMR data and structural models of five variants of a small protein, NCBD with either natural amino-acids (WT) or a 4R fluoroproline either a…
View article: Distinct Molten-globule Conformations in an Interacting Protein Domain Resolved via 19F NMR of Fluoroprolines
Distinct Molten-globule Conformations in an Interacting Protein Domain Resolved via 19F NMR of Fluoroprolines Open
The files NCBD_WT.zip, NCBD_P13S.zip, NCBD_P13R.zip, NCBD_P30S.zip and NCBD_P30R.zip contains both NMR data and structural models of five variants of a small protein, NCBD with either natural amino-acids (WT) or a 4R fluoroproline either a…
View article: Supporting Data for Resolving 209Bi Sites in Mixed-Halide Double Perovskites at 28 T
Supporting Data for Resolving 209Bi Sites in Mixed-Halide Double Perovskites at 28 T Open
Supporting data for the article "Resolving 209Bi Sites in Mixed-Halide Double Perovskites at 28 T" Raw and processed NMR data are in native Bruker TopSpin format. XRD data are in text format (*.xy files) XRD data.zipXRD data for Cs2AgBiCl1…
View article: Supporting Data for Resolving 209Bi Sites in Mixed-Halide Double Perovskites at 28 T
Supporting Data for Resolving 209Bi Sites in Mixed-Halide Double Perovskites at 28 T Open
Supporting data for the article "Resolving 209Bi Sites in Mixed-Halide Double Perovskites at 28 T" Raw and processed NMR data are in native Bruker TopSpin format. XRD data are in text format (*.xy files) XRD data.zipXRD data for Cs2AgBiCl1…
View article: Making invisible excited state protein structures visible by combining NMR and machine learning
Making invisible excited state protein structures visible by combining NMR and machine learning Open
This deposition contains the data used for the preprint/publication by the same title. The CPMG and CEST directories contain the CPMG and CEST data for individual probes (ChemEx input format) that are used in the analysis presented in the …
View article: Carbene Additionand Its Remote Influence on Dy···DyCoupling, Relaxation of Magnetization, and Magnetic Frustration inFullerene Single-Molecule Magnets
Carbene Additionand Its Remote Influence on Dy···DyCoupling, Relaxation of Magnetization, and Magnetic Frustration inFullerene Single-Molecule Magnets Open
Magnetic properties of lanthanide endohedral metallofullerenes are strongly modulated by intramolecular metal–metal interactions, which suppress the quantum tunneling of magnetization (QTM) in Dy2ScN@C80, but lead to …
View article: Making invisible excited state protein structures visible by combining NMR and machine learning
Making invisible excited state protein structures visible by combining NMR and machine learning Open
This deposition contains the data used for the preprint/publication by the same title. The CPMG and CEST directories contain the CPMG and CEST data for individual probes (ChemEx input format) that are used in the analysis presented in the …
View article: Spectroscopic data of compound 1.
Spectroscopic data of compound 1. Open
(a) 1H NMR spectrum of 1 in the reaction mixture (600 MHz, in D2O). Nonoverlapping peaks are integrated. (b) 13C NMR spectrum of 1 in the reaction mixture (213 MHz, in D2
View article: Local StructuralEnvironments in Cubic Sr<sub>2</sub>ScGaO<sub>5</sub>: A MultinuclearSolid-State NMR Study
Local StructuralEnvironments in Cubic Sr<sub>2</sub>ScGaO<sub>5</sub>: A MultinuclearSolid-State NMR Study Open
Oxygen-deficient perovskites exhibit promising ionic conductivity for electrochemical applications, but understanding their structure–property relationships requires detailed knowledge of local atomic environments. In this study, we employ…
View article: Ordering of tetrahedral and octahedral layers in synthetic lepidolites and Li-muscovites: two-dimensional { <sup>1</sup> H} → <sup>29</sup> Si ∕ <sup>27</sup> Al CPMAS HETCOR and { <sup>19</sup> F} → <sup>29</sup> Si ∕ <sup>27</sup> Al CPMAS HETCOR spectroscopy
Ordering of tetrahedral and octahedral layers in synthetic lepidolites and Li-muscovites: two-dimensional { <sup>1</sup> H} → <sup>29</sup> Si ∕ <sup>27</sup> Al CPMAS HETCOR and { <sup>19</sup> F} → <sup>29</sup> Si ∕ <sup>27</sup> Al CPMAS HETCOR spectroscopy Open
Cationic ordering in the octahedral and tetrahedral sheets of synthetic lepidolites with composition K(LixAl3−x)[Si2xAl4−2xO10](OH)yF2−y and Li-muscovites with K(LixAl2-x/3□1-2x/3)[Si3AlO10](OH)yF2−y has been investigated using two-dimensi…
View article: Function determination and kinetics of NagS.
Function determination and kinetics of NagS. Open
(a) 1H NMR spectrum of the enzymatic reaction mixture of GlcNAc-6P with either the active NagS (top) or the heated-inactivated one (bottom). The associated NMR peaks of the reaction product are highlighted in red circles …
View article: The Steric Origin of Stability in Amyrone Isomers: A Multi-Spectroscopic DFT Rationale
The Steric Origin of Stability in Amyrone Isomers: A Multi-Spectroscopic DFT Rationale Open
Pentacyclic triterpenoids, such as α- and β-amyrone, are pharmacologically relevant natural products whose fundamental physicochemical properties and energetic landscape remain uncharacterized. Herein, we report the first comprehensive fir…
View article: Frustration driven magnetic correlations in the spin-$5/2$ triangular lattice antiferromagnet RbFe(HPO$_{3}$)$_{2}$
Frustration driven magnetic correlations in the spin-$5/2$ triangular lattice antiferromagnet RbFe(HPO$_{3}$)$_{2}$ Open
A detailed study of the structural and magnetic properties of a spin-$5/2$ triangular lattice antiferromagnet RbFe(HPO$_{3}$)$_{2}$ is presented using x-ray diffraction, magnetization, heat capacity, and $^{31}$P nuclear magnetic resonance…