Dataset

Pyrene[JE-pyrene_PROTON-1-1.jdf]

This dataset contains NMR spectra obtained for the sample -Pyrene date: {"year":2024,"month":9,"day":10} isFt: false name: JE-pyrene_CARBON-1-1.jdf type: NMR SPECTRUM isFid: true title: title: JE-pyrene / comment: / author:delta / site: Carleton-ECZ400S author: delta nucleus: 13C solvent: CHLOROFORM-D metadata: [object Object] dimension: 1 isComplex: true probeName: 2774 experiment: 1d sampleName: JE-pyrene temperature: 296.34999999999997 baseFrequency: 100.54933803934405 digitalFilter: 19.905616345694735 fieldStrength: 9.389766 numberOfScans: 42 pulseSequence: carbon.jxp spectralWidth: 314.0070760448474 numberOfPoints: 31416 relaxationTime: 2 acquisitionMode: 0 acquisitionTime: 0.9952271999999999 frequencyOffset: 10054.933803934406 originFrequency: 100.52530332516541 pulseStrength90: 19952.114924181966 spectralWidthClipped: 251145614.1326775 date: {"year":2024,"month":9,"day":9} isFt: false name: JE-pyrene_PROTON-1-1.jdf type: NMR SPECTRUM isFid: true title: title: JE-pyrene / comment: / author:delta / site: Carleton-ECZ400S author: delta nucleus: 1H solvent: CHLOROFORM-D metadata: [object Object] dimension: 1 isComplex: true probeName: 2774 experiment: 1d sampleName: JE-pyrene temperature: 296.34999999999997 baseFrequency: 399.79256015247455 digitalFilter: 19.655594442035753 fieldStrength: 9.389766 numberOfScans: 20 pulseSequence: single_pulse.jxp spectralWidth: 18.790279460272032 numberOfPoints: 29984 relaxationTime: 1 acquisitionMode: 0 acquisitionTime: 3.99147008 frequencyOffset: 1998.9628007623728 originFrequency: 399.78219837825003 pulseStrength90: 30826.140567200993 spectralWidthClipped: 15031833.96490273

Chemical Information

molecular Image
InChI InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
SMILES C1=CC2=C3C(=C1)C=CC1=C3C(=CC=C1)C=C2
InChI Key BBEAQIROQSPTKN-UHFFFAOYSA-N
Molecular Formula C16H10
Exact Mass 202.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.s728.d3591
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D3591
Version
Author
Maintainer
Language english
MetadataPublished 2024-11-11T16:09:11.000000Z
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : 2774

Temperature : 296.34999999999997 K

magnetic field strength : 9.389766 Tesla

number of scans : 20 scans

nuclear magnetic resonance pulse sequence : single_pulse.jxp

Spectral Width : 18.790279460272032

number of data points : 29984 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
8P0 rcsb_pdb
CHEMBL279564 chembl
29429699 surechembl
9130 surechembl
31423 pubchem
9E0T7WFW93 fdasrs
PD119601 probes_and_drugs
PYRENE CCDC
7462 brenda
HMDB0042002 hmdb
50789513 bindingdb
50789519 bindingdb
50852103 bindingdb
50852110 bindingdb
50852117 bindingdb
51278367 bindingdb
The data in this table is sourced from UniChem at EBI.