Dataset

PB-1999B-lc1[1]

This dataset contains NMR spectra obtained for the sample -PB-1999B-lc1 date: 2024-02-16T10:38:04.000Z isFt: true name: PB-1999B-lc1/1 phc0: -213.8837 phc1: -15.4803 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.2574283905065143 isComplex: true probeName: Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) experiment: 1d groupDelay: 76 temperature: 297.9929 spectrumSize: 65536 baseFrequency: 600.58 fieldStrength: 14.105579308752667 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8219860690016 numberOfPoints: 78 relaxationTime: 1 acquisitionTime: 0.0032340000000000016 frequencyOffset: 3708.580999955302 originFrequency: 600.583708581 pulseStrength90: 16666.666666666668 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-02-16T11:20:46.000Z isFt: true name: PB-1999B-lc1/2 phc0: -116.1058 phc1: 116.7559 type: NMR Spectrum DECIM: 440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 100.32052267557333 isComplex: true probeName: Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) experiment: 1d groupDelay: 68 temperature: 297.9993 spectrumSize: 32768 baseFrequency: 151.015961116 fieldStrength: 14.10257456483191 numberOfScans: 731 pulseSequence: zgpg30 spectralWidth: 300.96156802672 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00003300000000000004 frequencyOffset: 15101.595999993833 originFrequency: 151.031062712 pulseStrength90: 20833.333333333332 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C37H35N2O.BrH/c1-3-25-22-38-18-17-27(25)19-34(38)37-30-14-8-12-26-11-7-13-29(35(26)30)36-31-20-28(40-2)15-16-33(31)39(23-32(36)37)21-24-9-5-4-6-10-24;/h3-16,20,23,25,27,34,37H,1,17-19,21-22H2,2H3;1H/q+1;/p-1/t25-,27-,34+,37+;/m0./s1
SMILES	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H]1C2=C(C3=C4C1=CC=CC4=CC=C3)C1=CC(OC)=CC=C1[N+](CC1=CC=CC=C1)=C2.[Br-]
InChI Key	QEHSXVIBJKPQHF-AZNNMDDBSA-M

Data and Resources

PB-1999B-lc1[1]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p123.s1255.d5394
License URL
Source	https://nmrxiv.org/D5394
Version
Author
Maintainer
Language	english
MetadataPublished	2025-07-14T11:11:40.000000Z
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 : Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) Temperature : 297.9929 K magnetic field strength : 14.105579308752667 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.8219860690016 number of data points : 78 points relaxation time measurement : 1 seconds

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