Dataset

wil-190402-175104_oa.dept

This dataset contains NMR spectra obtained for the sample -wil-190402-175104_oa date: 2019-04-02T20:32:53.000Z isFt: false name: wil-190402-175104_oa/1 phc0: 30.71927 phc1: -14.36598 type: NMR FID DECIM: 3328 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00008319999999999985 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 digitalFilter: 67.9842681884766 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 14 relaxationTime: 1 acquisitionTime: 0.001081599999999998 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-02T20:32:53.000Z isFt: true name: wil-190402-175104_oa/1 phc0: 30.71927 phc1: -14.36598 type: NMR Spectrum DECIM: 3328 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.5402500663761307 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 14 relaxationTime: 1 acquisitionTime: 0.001081599999999998 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-02T21:33:52.000Z isFt: false name: wil-190402-175104_oa/2 phc0: -34.01198 phc1: -30.175 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000025333333333333303 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 digitalFilter: 67.9891052246094 fieldStrength: 7.047530271949235 numberOfScans: 768 pulseSequence: zgpg30 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-02T21:33:52.000Z isFt: true name: wil-190402-175104_oa/2 phc0: -34.01198 phc1: -30.175 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 23.77252889037518 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 768 pulseSequence: zgpg30 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-02T22:06:11.000Z isFt: false name: wil-190402-175104_oa/3 phc0: 14.30213 phc1: -97.03318 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000025333333333333303 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: dept groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 32768 baseFrequency: 75.467749 digitalFilter: 67.9891052246094 fieldStrength: 7.047530271949235 numberOfScans: 392 pulseSequence: deptsp135 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-02T22:06:11.000Z isFt: true name: wil-190402-175104_oa/3 phc0: 14.30213 phc1: -97.03318 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 23.77252889037518 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: dept groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 32768 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 392 pulseSequence: deptsp135 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
SMILES O=[N+]([O-])C1=CC=C(CBr)C=C1
InChI Key VOLRSQPSJGXRNJ-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s412.d2088
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2088
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:42:56.588561
MetadataModified 2024-09-23T09:28:59.472812
MetadataPublished 2024-02-18 19:41:59
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z828401/0054

Temperature : 298.16 K

magnetic field strength : 7.047530271949235 Tesla

number of scans : 392 scans

nuclear magnetic resonance pulse sequence : deptsp135

Spectral Width : 261.497817794127

number of data points : 12 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
ZINC000000164454 ZINC
DTXSID7049392 EPA CompTox Dashboard
QCHRSPCHUE FDA SRS
CB5485712 ChemicalBook
SCHEMBL439 SureChEMBL
MCULE-5318696734 Mcule
WIQDUV CCDC
10023348 NMRShiftDB
66011 PubChem
15121315 PubChem: Thomson Pharma
100-11-8 ACToR
CHEMBL174047 ChEMBL
62822 ChEBI
529782 eMolecules
The data in this table is sourced from UniChem at EBI.