Dataset

Q3Br[50]

This dataset contains NMR spectra obtained for the sample -Q3Br date: 2019-07-08T11:40:45.000Z isFt: true name: Q3Br/50 phc0: -245.94 phc1: 0 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.7306025118305093 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.1602 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 30.0366276301356 numberOfPoints: 12 relaxationTime: 0.1 acquisitionTime: 0.0004576000000000783 frequencyOffset: 2471.084000035262 originFrequency: 400.152471084 pulseStrength90: 25000 experimentNumber: 50 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C20H12Br2N2/c21-15-7-3-5-13(11-15)19-20(14-6-4-8-16(22)12-14)24-18-10-2-1-9-17(18)23-19/h1-12H
SMILES	BrC1=CC(C2=NC3=CC=CC=C3N=C2C2=CC(Br)=CC=C2)=CC=C1
InChI Key	OGWNCRPTSOFTPG-UHFFFAOYSA-N

Data and Resources

Q3Br[50]HTML

Go to source

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p95.s846.d4144
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4144
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-11T13:06:05.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1602 K magnetic field strength : 9.398161044985478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 12 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
ZINC000002029424	ZINC
EDESAI	CCDC
13731025	eMolecules
1714670	PubChem
The data in this table is sourced from UniChem at EBI.