Dataset

PEG 5k.

This dataset contains NMR spectra obtained for the sample -PEG 5k date: 2021-08-21T11:49:29.000Z isFt: true name: PEG 5k/10 phc0: -244.14 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: D2O dimension: 1 increment: 3.75457845376695 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.0646 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 30.0366276301356 numberOfPoints: 9 relaxationTime: 0.1 acquisitionTime: 0.00033280000000005693 frequencyOffset: 2471.084000035262 originFrequency: 400.152471084 pulseStrength90: 25000 experimentNumber: 10 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-08-20T20:06:49.000Z isFt: true name: PEG 5k/100 phc0: -244.6 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: D2O dimension: 1 increment: 3.75457845376695 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 297.998 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 30.0366276301356 numberOfPoints: 9 relaxationTime: 0.1 acquisitionTime: 0.00033280000000005693 frequencyOffset: 2471.084000035262 originFrequency: 400.152471084 pulseStrength90: 25000 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-08-20T20:27:35.000Z isFt: true name: PEG 5k/101 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 283.0039 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.00036479999999999916 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 101 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-20T21:58:09.000Z isFt: true name: PEG 5k/102 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 288.0005 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.00036479999999999916 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 102 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-20T23:33:45.000Z isFt: true name: PEG 5k/103 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 293.0011 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.00036479999999999916 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 103 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T01:03:05.000Z isFt: true name: PEG 5k/104 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.1378502401387 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 297.9998 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 5 relaxationTime: 5 acquisitionTime: 0.00024319999999999943 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 104 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T02:32:58.000Z isFt: true name: PEG 5k/105 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.1378502401387 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 303.0017 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 5 relaxationTime: 5 acquisitionTime: 0.00024319999999999943 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 105 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T04:04:34.000Z isFt: true name: PEG 5k/106 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.1378502401387 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 308.0003 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 5 relaxationTime: 5 acquisitionTime: 0.00024319999999999943 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 106 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T05:37:08.000Z isFt: true name: PEG 5k/107 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.1378502401387 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 310.001 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 5 relaxationTime: 5 acquisitionTime: 0.00024319999999999943 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 107 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T07:09:51.000Z isFt: true name: PEG 5k/108 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 313.0043 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.00036479999999999916 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 108 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T08:45:16.000Z isFt: true name: PEG 5k/109 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 318.0001 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.00036479999999999916 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 109 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T12:00:22.000Z isFt: true name: PEG 5k/11 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.1378502401387 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 297.9989 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 5 relaxationTime: 5 acquisitionTime: 0.00024319999999999943 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2021-08-21T10:21:45.000Z isFt: true name: PEG 5k/110 phc0: 17.38403,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.1378502401387 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 323.0019 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 5 relaxationTime: 5 acquisitionTime: 0.00024319999999999943 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 110 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Information

molecular Image
InChI InChI=1S/C2H4O/c1-2-3-1/h1-2H2
SMILES C1CO1
InChI Key IAYPIBMASNFSPL-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p68.s515.d2658
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D2658
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-14 10:54:04
Related Molecule
  • oxirane
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 310.001 K

    irradiation frequency : 400.15 MHz , 400.15 MHz

    magnetic field strength : 9.398161044985478 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : ledbpgp2s

    Spectral Width : 20.5514009605548 , 20.6192273663652

    number of data points : 5 points

    relaxation time measurement : 5 seconds

    Data-Source Molecule ID Data-Source
    ETHYLENE OXIDE rxnorm
    DUFBOV CCDC
    HMDB0255987 Human Metabolome Database
    J1.942I Nikkaji
    DTXSID0020600 EPA CompTox Dashboard
    C06548 KEGG Ligand
    CHEMBL1743219 ChEMBL
    27561 ChEBI
    15194109 PubChem: Thomson Pharma
    JJH7GNN18P FDA SRS
    9072-62-2 ACToR
    75-21-8 ACToR
    142175-32-4 ACToR
    Ethylene Oxide Atlas
    475739 eMolecules
    MTBLC27561 Metabolights
    20260 Brenda
    37341 Brenda
    CB2709651 ChemicalBook
    10016036 NMRShiftDB
    6354 PubChem
    SCHEMBL3587 SureChEMBL
    The data in this table is sourced from UniChem at EBI.