Dataset

PEtOx 218k.

This dataset contains NMR spectra obtained for the sample -PEtOx 218k date: 2017-12-17T09:19:34.000Z isFt: true name: PEtOx 218k/30 phc0: -253.5 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: 298.0429 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: 30 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2017-12-17T09:31:10.000Z isFt: true name: PEtOx 218k/298 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 298.0011 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: 298 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T15:08:23.000Z isFt: true name: PEtOx 218k/288 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 288.0023 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 288 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T16:44:28.000Z isFt: true name: PEtOx 218k/293 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 293.0017 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 293 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T19:48:04.000Z isFt: true name: PEtOx 218k/36 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 309.9993 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 36 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T12:19:50.000Z isFt: true name: PEtOx 218k/283 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 282.9969 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: 283 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-23T05:32:54.000Z isFt: true name: PEtOx 218k/271 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 308.0018 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 271 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-23T04:01:44.000Z isFt: true name: PEtOx 218k/270 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 281.9624 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 270 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T21:21:13.000Z isFt: true name: PEtOx 218k/37 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 313.0034 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 37 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T22:55:29.000Z isFt: true name: PEtOx 218k/38 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 322.9987 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 38 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-23T07:06:01.000Z isFt: true name: PEtOx 218k/272 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 318.0033 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 272 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-23T08:40:55.000Z isFt: true name: PEtOx 218k/273 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: 3.4252334934258 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 327.9992 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 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: 273 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0 date: 2017-12-17T18:15:44.000Z isFt: true name: PEtOx 218k/35 phc0: -220.956,0 phc1: 0,0 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 2.56892512006935 isComplex: false probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: null groupDelay: 76 temperature: 303.0014 spectrumSize: 32768,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 pulseSequence: ledbpgp2s spectralWidth: 20.5514009605548,20.6192273663652 numberOfPoints: 9 relaxationTime: 5 acquisitionTime: 0.00048639999999999887 frequencyOffset: 2000.650000013593,2000.650000013593 originFrequency: 400.15200065,400.15200065 pulseStrength90: 25000 experimentNumber: 35 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Info

molecular Image
InChI InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
SMILES CCC1=NCCO1
InChI Key NYEZZYQZRQDLEH-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p68.s503.d2496
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D2496
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T15:18:50.967289
MetadataModified 2025-02-03T15:18:50.967295
MetadataPublished 2024-06-14 10:54:04
Related Molecule
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 : 303.0014 K

irradiation frequency : 400.15 MHz , 400.15 MHz

magnetic field strength : 9.398161044985478 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : ledbpgp2s

Spectral Width : 20.5514009605548 , 20.6192273663652

number of data points : 9 points

relaxation time measurement : 5 seconds

Data-Source Molecule ID Data-Source
HMDB0245112 Human Metabolome Database
ZINC000001722614 ZINC
DTXSID9065075 EPA CompTox Dashboard
J24.393K Nikkaji
15194252 PubChem: Thomson Pharma
10431-98-8 ACToR
B8CD92T4P5 FDA SRS
114730-76-6 ACToR
481191 eMolecules
CB6264718 ChemicalBook
66412 PubChem
SCHEMBL25266 SureChEMBL
20051796 NMRShiftDB
The data in this table is sourced from UniChem at EBI.