Dataset

2-Br deoxyamphimedine[11]

This dataset contains NMR spectra obtained for the sample -2-Br deoxyamphimedine date: 2024-09-22T21:12:01.000Z isFt: true name: 2-Br deoxyamphimedine/10 phc0: 61.09388 phc1: 15.11353 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: 0.6800107796595267 isComplex: true probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9862976074219 temperature: 293.9427 spectrumSize: 16384 baseFrequency: 500.19 fieldStrength: 11.747760022719696 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 20.4003233897858 numberOfPoints: 31 relaxationTime: 0.1 acquisitionTime: 0.0014700000000000002 frequencyOffset: 2150.7657140205083 originFrequency: 500.192150765714 pulseStrength90: 21645.021645021643 experimentNumber: 10 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-09-22T21:13:27.000Z isFt: true name: 2-Br deoxyamphimedine/11 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: 293.9525 spectrumSize: 1024,256 baseFrequency: 500.19,500.19 fieldStrength: 11.747760022719696 numberOfScans: 8 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: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2024-09-22T22:10:22.000Z isFt: true name: 2-Br deoxyamphimedine/12 phc0: -20.79741,0 phc1: 10.60301,0 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: 0.9087392245937445 isComplex: false probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: hsqc groupDelay: 67.9842834472656 temperature: 294.6286 spectrumSize: 1024,512 baseFrequency: 500.19,125.772875538 fieldStrength: 11.747760022719696 numberOfScans: 24 pulseSequence: hsqcetgpsi spectralWidth: 9.99613147053119,120.091312949548 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0011000000000000005 frequencyOffset: 3501.3300000059644,12577.300000003788 originFrequency: 500.19350133,125.785452838 pulseStrength90: 21645.021645021643 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,64 windowMultiplicationMode: 4,4 date: 2024-09-23T00:19:51.000Z isFt: true name: 2-Br deoxyamphimedine/13 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 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.49980657352656 isComplex: false probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: hmbc groupDelay: 67.9851226806641 temperature: 295.0169 spectrumSize: 2048,1024 baseFrequency: 500.19,125.772875538 fieldStrength: 11.747760022719696 numberOfScans: 256 pulseSequence: impact-hmbc.ms spectralWidth: 7.99690517642496,149.998597739257 numberOfPoints: 17 relaxationTime: 0.2 acquisitionTime: 0.0019999999999999987 frequencyOffset: 3501.3300000059644,14463.895000005778 originFrequency: 500.19350133,125.787339433 pulseStrength90: 21645.021645021643 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,64 windowMultiplicationMode: 3,3 date: 2024-09-23T21:44:13.000Z isFt: true name: 2-Br deoxyamphimedine/14 phc0: -386.1073 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: 10.754823358146181 isComplex: true probeName: Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9838256835938 temperature: 294.9899 spectrumSize: 32768 baseFrequency: 125.772875538 fieldStrength: 11.745257537019668 numberOfScans: 20000 pulseSequence: zgpg30 spectralWidth: 236.606113879216 numberOfPoints: 23 relaxationTime: 0.6316769 acquisitionTime: 0.00036959999999999933 frequencyOffset: 13835.016309002413 originFrequency: 125.786710554309 pulseStrength90: 24875.621890547263 experimentNumber: 14 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

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

Data and Resources

2-Br deoxyamphimedine[11]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p122.s1248.d5361
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5361
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	correlation spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z119470_0144 (PA BBO 500S1 BBF-H-D-05 Z SP) Temperature : 293.9525 K magnetic field strength : 11.747760022719696 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpppqf Spectral Width : [13.987162025646, 13.9806412041889] number of data points : 1 points relaxation time measurement : 1.4 seconds

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