Dataset

wil-190624-113721_oa[2]

This dataset contains NMR spectra obtained for the sample -wil-190624-113721_oa date: 2019-06-24T09:47:17.000Z isFt: false name: wil-190624-113721_oa/1 phc0: 225.2195 phc1: -8.529777 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: 298.16 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: 2019-06-24T09:47:17.000Z isFt: true name: wil-190624-113721_oa/1 phc0: 225.2195 phc1: -8.529777 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: 298.16 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: 2019-06-24T10:04:44.000Z isFt: false name: wil-190624-113721_oa/2 phc0: 167.4095 phc1: -64.73711 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: 192 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: 2019-06-24T10:04:44.000Z isFt: true name: wil-190624-113721_oa/2 phc0: 167.4095 phc1: -64.73711 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: 192 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: 2019-06-24T10:14:41.000Z isFt: false name: wil-190624-113721_oa/3 phc0: 127.6548 phc1: 0 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: 96 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: 2019-06-24T10:14:41.000Z isFt: true name: wil-190624-113721_oa/3 phc0: 127.6548 phc1: 0 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: 96 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 Information

molecular Image
InChI InChI=1S/C6H11N3O4/c7-9-8-1-2-12-3-4-13-5-6(10)11/h1-5H2,(H,10,11)
SMILES [N-]=[N+]=NCCOCCOCC(=O)O
InChI Key OCIIYNXOTJRSHW-UHFFFAOYSA-N
Exact Mass 189.170 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s411.d2084
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2084
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18T19:41:59.000000Z
Related Molecule
  • 2-[2-(2-azidoethoxy)ethoxy]acetic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    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 : 192 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 261.497817794127

    number of data points : 12 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    26677343 PubChem: Thomson Pharma
    CB23062344 ChemicalBook
    HY-108368 MedChemExpress
    J2.648.494D Nikkaji
    SCHEMBL2507436 SureChEMBL
    ZINC000136661995 ZINC
    16723347 PubChem
    The data in this table is sourced from UniChem at EBI.