Dataset

3-Br amphimedine[2]

This dataset contains NMR spectra obtained for the sample -3-Br amphimedine date: 2024-11-26T01:24:04.000Z isFt: true name: 3-Br amphimedine/1 phc0: 48.20966 phc1: 16.27826 type: NMR Spectrum DECIM: 2448 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.6191014459766 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z108618/0212 experiment: 1d groupDelay: 67.9861145019531 temperature: 300 spectrumSize: 16384 baseFrequency: 399.89 fieldStrength: 9.392054530249265 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.4303477172278 numberOfPoints: 34 relaxationTime: 0.1 acquisitionTime: 0.002019600000000001 frequencyOffset: 2099.420002025454 originFrequency: 399.892099420002 pulseStrength90: 18939.39393939394 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-04-01T03:15:20.000Z isFt: true name: 3-Br amphimedine/2 phc0: -146.8647 phc1: 25.483 type: NMR Spectrum DECIM: 2448 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.4584352493729287 isComplex: true probeName: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 experiment: 1d groupDelay: 67.9861145019531 temperature: 300 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.418093491221 numberOfPoints: 15 relaxationTime: 0.1 acquisitionTime: 0.0008567999999999981 frequencyOffset: 2100.6800000122894 originFrequency: 400.13210068 pulseStrength90: 16666.666666666668 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-25T03:01:16.000Z isFt: true name: 3-Br amphimedine/3 phc0: -132.5701 phc1: 21.00284 type: NMR Spectrum DECIM: 2448 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.36460881234323217 isComplex: true probeName: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 experiment: 1d groupDelay: 67.9861145019531 temperature: 300 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.418093491221 numberOfPoints: 57 relaxationTime: 0.1 acquisitionTime: 0.0034271999999999922 frequencyOffset: 2100.6800000122894 originFrequency: 400.13210068 pulseStrength90: 16666.666666666668 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-25T01:17:37.000Z isFt: true name: 3-Br amphimedine/4 phc0: -130.5807 phc1: 19.36944 type: NMR Spectrum DECIM: 2448 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.13172963542723226 isComplex: true probeName: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 experiment: 1d groupDelay: 67.9861145019531 temperature: 300 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.418093491221 numberOfPoints: 156 relaxationTime: 0.1 acquisitionTime: 0.009485999999999979 frequencyOffset: 2100.6800000122894 originFrequency: 400.13210068 pulseStrength90: 16666.666666666668 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-27T00:33:34.000Z isFt: true name: 3-Br amphimedine/5 phc0: -146.918 phc1: 23.00112 type: NMR Spectrum DECIM: 2448 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.9280951586918637 isComplex: true probeName: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 experiment: 1d groupDelay: 67.9861145019531 temperature: 300 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.418093491221 numberOfPoints: 23 relaxationTime: 0.1 acquisitionTime: 0.001346399999999997 frequencyOffset: 2100.6800000122894 originFrequency: 400.13210068 pulseStrength90: 16666.666666666668 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-12-05T22:29:11.000Z isFt: true name: 3-Br amphimedine/6 phc0: -141.0957 phc1: 16.46255 type: NMR Spectrum DECIM: 2496 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.24421271772400366 isComplex: true probeName: 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 experiment: 1d groupDelay: 67.9842376708984 temperature: 300 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0254428533683 numberOfPoints: 83 relaxationTime: 0.1 acquisitionTime: 0.005116800000000006 frequencyOffset: 2000.650000013593 originFrequency: 400.13200065 pulseStrength90: 34153.00546448087 experimentNumber: 6 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C19H10BrN3O2/c1-23-8-13-12(7-15(23)24)17-16-10(4-5-21-18(16)19(13)25)11-6-9(20)2-3-14(11)22-17/h2-8H,1H3
SMILES	CN1C=C2C(=O)C3=NC=CC4=C5C=C(Br)C=CC5=NC(=C34)C2=CC1=O
InChI Key	HOXQQDGOIPVTOB-UHFFFAOYSA-N

Data and Resources

3-Br amphimedine[2]HTML

Go to source

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p122.s1250.d5371
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5371
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 : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z104450/0124 Temperature : 300 K magnetic field strength : 9.397691313082694 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 20.418093491221 number of data points : 15 points relaxation time measurement : 0.1 seconds

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