Dataset

ps.nie7073.CBT1886_F10_p1.220624_cmp3_manus[10]

This dataset contains NMR spectra obtained for the sample -ps.nie7073.CBT1886_F10_p1.220624_cmp3_manus date: 2022-06-24T09:03:14.000Z isFt: true name: ps.nie7073.CBT1886_F10_p1.220624_cmp3_manus/10 phc0: -233.721 phc1: 24.59147 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 6 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 2.77859830068575 isComplex: true probeName: Z114607_0090 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: proton groupDelay: 67.9862518310547 temperature: 299.9987 spectrumSize: 32768 baseFrequency: 599.82 fieldStrength: 14.087729496446808 numberOfScans: 128 pulseSequence: MF1h spectralWidth: 16.6715898041145 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.000299999999999974 frequencyOffset: 2819.3889999101884 originFrequency: 599.822819389 pulseStrength90: 25000 experimentNumber: 10 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 4

Chemical Information

molecular Image
InChI InChI=1S/C8H4Br3N/c9-4-1-2-6-5(3-4)7(10)8(11)12-6/h1-3,12H
SMILES BrC1=CC=C2NC(Br)=C(Br)C2=C1
InChI Key KUPJVNCDFREPQN-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p91.s825.d4083
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D4083
Version
Author
Maintainer
Language english
MetadataPublished 2025-02-06T13:54:45.000000Z
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z114607_0090 (PA BBO 600S3 BBF-H-D-05 Z SP)

Temperature : 299.9987 K

magnetic field strength : 14.087729496446808 Tesla

number of scans : 128 scans

nuclear magnetic resonance pulse sequence : MF1h

Spectral Width : 16.6715898041145

number of data points : 7 points

relaxation time measurement : 5 seconds

Data-Source Molecule ID Data-Source
17494638 PubChem: Thomson Pharma
ZINC000014769602 ZINC
DTXSID10475503 EPA CompTox Dashboard
J2.400.364G Nikkaji
11995507 PubChem
The data in this table is sourced from UniChem at EBI.