Dataset

2-NITRO-ANILINE[1_2]

This dataset contains NMR spectra obtained for the sample -2-NITRO-ANILINE date: 2018-01-16T00:22:13.000Z isFt: true name: 2-NITRO-ANILINE/0 phc0: -108.3074,0 phc1: -35.79733,0 type: NMR FID DECIM: 3328 aqMod: 3 tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008320000000000026 probeName: Z130030_0004 (CPP BBO 400S1 BB-H&F-D-05 LT) experiment: hsqc groupDelay: 67.9842681884766 temperature: 294.9999 spectrumSize: 2048,4096 baseFrequency: 400.33,100.663059 digitalFilter: 67.9842681884766 fieldStrength: 9.40238863211055 numberOfScans: 8 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 15.0115787892206,299.187898095432 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0005824000000000018 frequencyOffset: 2001.6500000110682,11072.93999999115 originFrequency: 400.33200165,100.67413194 pulseStrength90: 21739.130434782608 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2018-01-16T03:32:27.000Z isFt: true name: 2-NITRO-ANILINE/6 phc0: -113.7324,0 phc1: -35.79733,0 type: NMR FID DECIM: 3328 aqMod: 3 tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00008320000000000025 probeName: Z130030_0004 (CPP BBO 400S1 BB-H&F-D-05 LT) experiment: hsqc groupDelay: 67.9842681884766 temperature: 295.001 spectrumSize: 2048,4096 baseFrequency: 400.33,100.663059 digitalFilter: 67.9842681884766 fieldStrength: 9.40238863211055 numberOfScans: 8 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 15.0115787892206,299.187898095432 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0007488000000000023 frequencyOffset: 2001.6500000110682,11072.93999999115 originFrequency: 400.33200165,100.67413194 pulseStrength90: 21739.130434782608 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2018-01-16T02:24:34.000Z isFt: true name: 2-NITRO-ANILINE/1 phc0: -40.86761 phc1: 194.5049 type: NMR Spectrum DECIM: 648 aqMod: 3 isFid: false tdOff: -36 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: -1 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 10.219175120488334 isComplex: true probeName: Z130030_0004 (CPP BBO 400S1 BB-H&F-D-05 LT) experiment: 1d groupDelay: 67.9949798583984 temperature: 295.0002 spectrumSize: 524288 baseFrequency: 100.663059 fieldStrength: 9.400385793532969 numberOfScans: 512 pulseSequence: zgpg30 spectralWidth: 306.57525361465 numberOfPoints: 31 relaxationTime: 1.5 acquisitionTime: 0.0004860000000000006 frequencyOffset: 11072.9364899953 originFrequency: 100.67413193649 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 24576 lpNumberOfCoefficients: 12288 windowMultiplicationMode: 1 date: 2018-01-15T23:14:19.000Z isFt: true name: 2-NITRO-ANILINE/0 phc0: -60.0319 phc1: 189.4988 type: NMR Spectrum DECIM: 648 aqMod: 3 isFid: false tdOff: -36 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: -1 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 20.438350240976668 isComplex: true probeName: Z130030_0004 (CPP BBO 400S1 BB-H&F-D-05 LT) experiment: 1d groupDelay: 67.9949798583984 temperature: 295.0004 spectrumSize: 524288 baseFrequency: 100.663059 fieldStrength: 9.400385793532969 numberOfScans: 512 pulseSequence: zgpg30 spectralWidth: 306.57525361465 numberOfPoints: 16 relaxationTime: 1.5 acquisitionTime: 0.0002430000000000003 frequencyOffset: 11072.9364899953 originFrequency: 100.67413193649 pulseStrength90: 25000 experimentNumber: 0 linearPredictionBin: 24576 lpNumberOfCoefficients: 12288 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
SMILES NC1=C([N+](=O)[O-])C=CC=C1
InChI Key DPJCXCZTLWNFOH-UHFFFAOYSA-N
Molecular Formula C6H6N2O2
Exact Mass 138.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s599.d3195
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3195
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T10:59:48.000000Z
Related Molecule
  • 2-nitroaniline
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : Z130030_0004 (CPP BBO 400S1 BB-H&F-D-05 LT)

    Temperature : 295.0004 K

    magnetic field strength : 9.400385793532969 Tesla

    number of scans : 512 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 306.57525361465

    number of data points : 16 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    9504 Brenda
    ZINC000003860642 ZINC
    32362 Brenda
    CB6287018 ChemicalBook
    104622 Brenda
    MCULE-6119865345 Mcule
    10008616 NMRShiftDB
    2519U0541L FDA SRS
    15461961 PubChem: Thomson Pharma
    88-74-4 ACToR
    SCHEMBL6000 SureChEMBL
    508458 eMolecules
    DTXSID1025726 EPA CompTox Dashboard
    ONITAN CCDC
    6946 PubChem
    CHEMBL274009 ChEMBL
    The data in this table is sourced from UniChem at EBI.