Dataset

2-NITRO-ANILINE.hsqc

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 Info

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s599.d3197
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3197
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:58:02.011017
MetadataModified 2025-02-03T16:58:02.011023
MetadataPublished 2024-06-24 10:59:48
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 13C

NMR spectrum by dimensionality : 2

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

Temperature : 294.9999 K

irradiation frequency : 400.33 MHz , 100.663059 MHz

magnetic field strength : 9.40238863211055 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

Spectral Width : 15.0115787892206 , 299.187898095432

number of data points : 8 points

relaxation time measurement : 1 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.