Dataset

2-Br amphimedine[3]

This dataset contains NMR spectra obtained for the sample -2-Br amphimedine date: 2024-12-03T00:02:59.000Z isFt: true name: 2-Br amphimedine/1 phc0: 46.43548 phc1: 21.61458 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: 0.5521715599250757 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: 38 relaxationTime: 0.1 acquisitionTime: 0.0022644000000000015 frequencyOffset: 2099.420002025454 originFrequency: 399.892099420002 pulseStrength90: 18939.39393939394 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-04-02T23:34:34.000Z isFt: true name: 2-Br amphimedine/2 phc0: -129.9757 phc1: 21.43876 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: 64 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: 2025-04-03T00:36:13.000Z isFt: true name: 2-Br amphimedine/3 phc0: -129.5726 phc1: 21.23672 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: 64 pulseSequence: zg30 spectralWidth: 20.418093491221 numberOfPoints: 15 relaxationTime: 0.1 acquisitionTime: 0.0008567999999999981 frequencyOffset: 2100.6800000122894 originFrequency: 400.13210068 pulseStrength90: 16666.666666666668 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-04-03T01:02:53.000Z isFt: true name: 2-Br amphimedine/4 phc0: -128.9946 phc1: 21.36075 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: 64 pulseSequence: zg30 spectralWidth: 20.418093491221 numberOfPoints: 23 relaxationTime: 0.1 acquisitionTime: 0.001346399999999997 frequencyOffset: 2100.6800000122894 originFrequency: 400.13210068 pulseStrength90: 16666.666666666668 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-12-09T04:14:17.000Z isFt: true name: 2-Br amphimedine/5 phc0: -147.3847 phc1: 20.72447 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: 1.001272142668415 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: 21 relaxationTime: 0.1 acquisitionTime: 0.0012480000000000015 frequencyOffset: 2000.650000013593 originFrequency: 400.13200065 pulseStrength90: 34153.00546448087 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-12-05T04:07:16.000Z isFt: true name: 2-Br amphimedine/6 phc0: -142.2824 phc1: 18.75988 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: 0.7151943876202964 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: 29 relaxationTime: 0.1 acquisitionTime: 0.0017472000000000021 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)17-16-11(4-5-21-18(16)19(13)25)10-3-2-9(20)6-14(10)22-17/h2-8H,1H3
SMILES	CN1C=C2C(=O)C3=NC=CC4=C5C=CC(Br)=CC5=NC(=C34)C2=CC1=O
InChI Key	NDODPNOMKZOOCC-UHFFFAOYSA-N

Data and Resources

2-Br amphimedine[3]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p122.s1251.d5378
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5378
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 : 64 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
ZINC000040835887	ZINC
44561204	PubChem
CHEMBL453326	ChEMBL
50243985	BindingDB
The data in this table is sourced from UniChem at EBI.