Dataset

PB-1999C-lc2[2]

This dataset contains NMR spectra obtained for the sample -PB-1999C-lc2 date: 2024-02-16T11:44:55.000Z isFt: true name: PB-1999C-lc2/1 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: 9.9109930345008 isComplex: true probeName: Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.0087 spectrumSize: 65536 baseFrequency: 600.58 fieldStrength: 14.105579308752667 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8219860690016 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00008400000000000004 frequencyOffset: 3708.580999955302 originFrequency: 600.583708581 pulseStrength90: 16666.666666666668 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-02-16T12:47:34.000Z isFt: true name: PB-1999C-lc2/2 phc0: -101.4315 phc1: 92.78407 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: 298.0029 spectrumSize: 32768 baseFrequency: 151.015961116 fieldStrength: 14.10257456483191 numberOfScans: 1071 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/C44H42N2O.2BrH/c1-3-32-29-46(28-31-14-8-5-9-15-31)23-22-34(32)24-41(46)44-37-19-11-17-33-16-10-18-36(42(33)37)43-38-25-35(47-2)20-21-40(38)45(27-39(43)44)26-30-12-6-4-7-13-30;;/h3-21,25,27,32,34,41,44H,1,22-24,26,28-29H2,2H3;2*1H/q+2;;/p-2/t32-,34-,41+,44+,46+;;/m0../s1
SMILES	C=C[C@H]1C[N@+]2(CC3=CC=CC=C3)CC[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-].[Br-]
InChI Key	GJBURZKPSWZYMQ-IMYMIHIUSA-L

Data and Resources

PB-1999C-lc2[2]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p123.s1254.d5393
License URL
Source	https://nmrxiv.org/D5393
Version
Author
Maintainer
Language	english
MetadataPublished	2025-07-14T11:11:40.000000Z
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) Temperature : 298.0029 K magnetic field strength : 14.10257456483191 Tesla number of scans : 1071 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 300.96156802672 number of data points : 4 points relaxation time measurement : 2 seconds

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