Dataset

3-Br deoxyamphimedine[10]

This dataset contains NMR spectra obtained for the sample -3-Br deoxyamphimedine date: 2024-09-26T20:54:43.000Z isFt: true name: 3-Br deoxyamphimedine/10 phc0: 58.13868 phc1: 30.84195 type: NMR Spectrum DECIM: 1960 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.8500134745744083 isComplex: true probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9862976074219 temperature: 297.998 spectrumSize: 16384 baseFrequency: 500.19 fieldStrength: 11.747760022719696 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.4003233897858 numberOfPoints: 25 relaxationTime: 0.1 acquisitionTime: 0.0011760000000000002 frequencyOffset: 2150.7657140205083 originFrequency: 500.192150765714 pulseStrength90: 21645.021645021643 experimentNumber: 10 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-09-26T20:57:52.000Z isFt: true name: 3-Br deoxyamphimedine/12 phc0: -96.96461,0 phc1: -1,0 type: NMR Spectrum DECIM: 2858.66666666667 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: false probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: cosy groupDelay: 67.9858245849609 temperature: 297.9997 spectrumSize: 1024,256 baseFrequency: 500.19,500.19 fieldStrength: 11.747760022719696 numberOfScans: 4 pulseSequence: cosygpppqf spectralWidth: 13.987162025646,13.9806412041889 numberOfPoints: 1 relaxationTime: 1.4 acquisitionTime: 0 frequencyOffset: 2150.7657140205083,2150.7657140205083 originFrequency: 500.192150765714,500.192150765714 pulseStrength90: 21645.021645021643 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2024-09-26T21:27:06.000Z isFt: true name: 3-Br deoxyamphimedine/13 phc0: -17.4244,0 phc1: -0.6096277,0 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 4.998065735265595 isComplex: false probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: hsqc groupDelay: 67.9842834472656 temperature: 298.0265 spectrumSize: 1024,256 baseFrequency: 500.19,125.772875538 fieldStrength: 11.747760022719696 numberOfScans: 16 pulseSequence: hsqcetgpsi spectralWidth: 9.99613147053119,120.091312949548 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00020000000000000012 frequencyOffset: 3501.3300000059644,12577.300000003788 originFrequency: 500.19350133,125.785452838 pulseStrength90: 21645.021645021643 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-09-26T22:53:32.000Z isFt: true name: 3-Br deoxyamphimedine/14 phc0: -184.7837,-194.6 phc1: -132.0893,0 type: NMR Spectrum DECIM: 5000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: null isComplex: false probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: hmbc groupDelay: 67.9851226806641 temperature: 297.9948 spectrumSize: 2048,256 baseFrequency: 500.19,125.772875538 fieldStrength: 11.747760022719696 numberOfScans: 128 pulseSequence: impact-hmbc.ms spectralWidth: 7.99690517642496,149.998597739257 numberOfPoints: 1 relaxationTime: 0.2 acquisitionTime: 0 frequencyOffset: 3501.3300000059644,14463.895000005778 originFrequency: 500.19350133,125.787339433 pulseStrength90: 21645.021645021643 experimentNumber: 14 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2024-09-27T13:35:44.000Z isFt: true name: 3-Br deoxyamphimedine/15 phc0: -386.3073 phc1: 93.47581 type: NMR Spectrum DECIM: 672 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 12.452953362064 isComplex: true probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9838256835938 temperature: 298.0029 spectrumSize: 32768 baseFrequency: 125.772875538 fieldStrength: 11.745257537019668 numberOfScans: 18000 pulseSequence: zgpg30 spectralWidth: 236.606113879216 numberOfPoints: 20 relaxationTime: 0.6316769 acquisitionTime: 0.00031919999999999946 frequencyOffset: 13835.016309002413 originFrequency: 125.786710554309 pulseStrength90: 24875.621890547263 experimentNumber: 15 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C19H11BrN3O/c1-23-7-5-12-14(9-23)19(24)18-16-11(4-6-21-18)13-8-10(20)2-3-15(13)22-17(12)16/h2-9H,1H3/q+1
SMILES	C[N+]1=CC2=C(C=C1)C1=NC3=CC=C(Br)C=C3C3=CC=NC(=C13)C2=O
InChI Key	IIUFZSFOIPFHCN-UHFFFAOYSA-N

Data and Resources

3-Br deoxyamphimedine[10]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p122.s1247.d5355
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5355
Version
Author	Nathan Blyth, Yi Chen, Florent Rouvier, Jean Michel Brunel, Melissa M. Cadelis and Brent R. Copp
Maintainer
Language	english
MetadataPublished	2025-05-02T01:21:14.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) Temperature : 297.998 K magnetic field strength : 11.747760022719696 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 20.4003233897858 number of data points : 25 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.