Dataset

OH-Amine.1d

This dataset contains NMR spectra obtained for the sample -OH-Aminedate: 2020-08-12T15:48:42.000ZisFt: falsename: OH-Amine/1phc0: 245.5phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 293.0717spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 27relaxationTime: 1acquisitionTime: 0.001081600000000678frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-12T15:48:42.000ZisFt: truename: OH-Amine/1phc0: 245.5phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.770291856696854isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 293.0717spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 27relaxationTime: 1acquisitionTime: 0.001081600000000678frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-12T15:52:24.000ZisFt: falsename: OH-Amine/2phc0: 246.86phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 293.0717spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 19relaxationTime: 1acquisitionTime: 0.0007488000000004692frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-12T15:52:24.000ZisFt: truename: OH-Amine/2phc0: 246.86phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 1.1126437930065667isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 293.0717spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 19relaxationTime: 1acquisitionTime: 0.0007488000000004692frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-11-13T00:02:12.000ZisFt: falsename: OH-Amine/3phc0: 233.12phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 14relaxationTime: 1acquisitionTime: 0.000540800000000339frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-11-13T00:02:12.000ZisFt: truename: OH-Amine/3phc0: 233.12phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 1.540583713393708isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 14relaxationTime: 1acquisitionTime: 0.000540800000000339frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-11-13T00:10:02.000ZisFt: falsename: OH-Amine/4phc0: 37.5phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 20relaxationTime: 1acquisitionTime: 0.0007904000000004953frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 4acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-11-13T00:10:02.000ZisFt: truename: OH-Amine/4phc0: 37.5phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 1.0540835933746422isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 20relaxationTime: 1acquisitionTime: 0.0007904000000004953frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 4acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-11-13T00:06:11.000ZisFt: falsename: OH-Amine/5phc0: 230.4phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 11relaxationTime: 1acquisitionTime: 0.00041600000000026067frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 5acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-11-13T00:06:11.000ZisFt: truename: OH-Amine/5phc0: 230.4phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 2.00275882741182isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 11relaxationTime: 1acquisitionTime: 0.00041600000000026067frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 5acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C15H17NO2/c16-9-8-12-6-7-15(14(17)10-12)18-11-13-4-2-1-3-5-13/h1-7,10,17H,8-9,11,16H2
SMILES NCCC1=CC(O)=C(OCC2=CC=CC=C2)C=C1
InChI Key VEOXVIUXSFRYTN-UHFFFAOYSA-N
Molecular Formula C15H17NO2
Exact Mass 243.300 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s173.d727
License URL
Source https://nmrxiv.org/D727
Version
Author Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language english
MetadataCreated 2024-04-22T15:26:30.227380
MetadataModified 2024-09-23T09:27:24.892201
MetadataPublished 2023-11-23 22:29:51
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)

Temperature : 298.2138 K

magnetic field strength : 14.095010340939984 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 20.0275882741182

number of data points : 11 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
561086 PubChem
DTXSID30340042 EPA CompTox Dashboard
ZINC000065734638 ZINC
31592071 eMolecules
The data in this table is sourced from UniChem at EBI.