Dataset

Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs.hmbc

This dataset contains NMR spectra obtained for the sample -Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs date: 2015-08-31T21:04:21.000Z isFt: true name: Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs/11 phc0: 172.92 phc1: 0 type: NMR Spectrum DECIM: 1248 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2255894060842776 isComplex: true probeName: 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 experiment: 1d groupDelay: 76 temperature: 297.9993 spectrumSize: 131072 baseFrequency: 800.066 fieldStrength: 18.790826226708365 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 20.0303046547585 numberOfPoints: 10 relaxationTime: 1.5 acquisitionTime: 0.00028079999999999994 frequencyOffset: 3759.3899999137648 originFrequency: 800.06975939 pulseStrength90: 25278.058645096055 experimentNumber: 11 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2015-08-31T21:06:32.000Z isFt: true name: Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs/30 phc0: 157.06 phc1: 0 type: NMR Spectrum DECIM: 400 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 27.61225814566011 isComplex: true probeName: 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 experiment: c13 groupDelay: 76 temperature: 297.9998 spectrumSize: 262144 baseFrequency: 201.176755713 fieldStrength: 18.786823440300356 numberOfScans: 16384 pulseSequence: zgzrse spectralWidth: 248.510323310941 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00009000000000000006 frequencyOffset: 22129.443327997935 originFrequency: 201.198885156328 pulseStrength90: 18656.716417910447 experimentNumber: 30 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2015-09-01T04:35:17.000Z isFt: false name: Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs/60 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1248 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00003119999999999999 isComplex: true probeName: 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 experiment: hmbc groupDelay: 67.9840850830078 temperature: 298.0006 spectrumSize: 8192,1024 baseFrequency: 800.066,201.176755713 digitalFilter: 67.9840850830078 fieldStrength: 18.790826226708365 numberOfScans: 8 pulseSequence: hmbcetgpl3nd spectralWidth: 20.0303046547585,238.954629022562 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00006239999999999999 frequencyOffset: 3759.3899999137648,20112.80375799629 originFrequency: 800.06975939,201.196868516758 pulseStrength90: 25278.058645096055 experimentNumber: 60 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2015-09-01T02:32:05.000Z isFt: false name: Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs/50 phc0: 112.35,0 phc1: 0,0 type: NMR FID DECIM: 1248 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00003119999999999999 isComplex: true probeName: 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 experiment: hsqc groupDelay: 67.9840850830078 temperature: 297.9991 spectrumSize: 8192,1024 baseFrequency: 800.066,201.176755713 digitalFilter: 67.9840850830078 fieldStrength: 18.790826226708365 numberOfScans: 8 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 20.0303046547585,238.954629022562 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00006239999999999999 frequencyOffset: 3759.3899999137648,20112.80375799629 originFrequency: 800.06975939,201.196868516758 pulseStrength90: 25278.058645096055 experimentNumber: 50 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2015-09-01T10:39:49.000Z isFt: false name: Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs/80 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1248 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00003119999999999999 isComplex: true probeName: 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 experiment: cosy groupDelay: 67.9840850830078 temperature: 297.998 spectrumSize: 4096,1024 baseFrequency: 800.066,800.066 digitalFilter: 67.9840850830078 fieldStrength: 18.790826226708365 numberOfScans: 4 pulseSequence: cosygpqf spectralWidth: 20.0303046547585,20.0303046547585 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00006239999999999999 frequencyOffset: 3759.3899999137648,3759.3899999137648 originFrequency: 800.06975939,800.06975939 pulseStrength90: 25278.058645096055 experimentNumber: 80 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C42H44O7/c1-24(2)17-19-28-34(46-5)23-35(47-6)36-30(21-32(48-41(28)36)26-13-9-7-10-14-26)37-39(44)29(20-18-25(3)4)42-38(40(37)45)31(43)22-33(49-42)27-15-11-8-12-16-27/h7-18,23,30,32-33,44-45H,19-22H2,1-6H3
SMILES	COC1=CC(OC)=C2C(=C1CC=C(C)C)OC(C1=CC=CC=C1)CC2C1=C(O)C(CC=C(C)C)=C2OC(C3=CC=CC=C3)CC(=O)C2=C1O
InChI Key	LHMWSPKXZZITTJ-UHFFFAOYSA-N

Data and Resources

Compound_1_YAC_1I_NMReDATA_MNova_OrigFIDs.hmbcHTML

Go to source

Related Molecule ⌄

nfdi4chem-mol2341 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p62.s435.d2234
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D2234
Version
Author	Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language	english
MetadataPublished	2024-03-05 20:39:34
Related Molecule	nfdi4chem-mol2341 (Unknown Molecule)

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 Temperature : 298.0006 K irradiation frequency : 800.066 MHz , 201.176755713 MHz magnetic field strength : 18.790826226708365 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : 20.0303046547585 , 238.954629022562 number of data points : 3 points relaxation time measurement : 1.5 seconds

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