Dataset

CB4[HSQC]

This dataset contains NMR spectra obtained for the sample -CB4 date: 2024-03-19T19:00:23.000Z isFt: false name: CB4/0 phc0: -238.6 phc1: 0 type: NMR FID DECIM: 448 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000011200000000000001 isComplex: true probeName: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) experiment: 1d groupDelay: 76 temperature: 297.999 spectrumSize: 262144 baseFrequency: 201.132500478 digitalFilter: 76 fieldStrength: 18.782690680114882 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 221.933038485993 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00010080000000000001 frequencyOffset: 22124.571999995624 originFrequency: 201.15462505 pulseStrength90: 18656.716417910447 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-03-19T17:36:01.000Z isFt: false name: CB4/0 phc0: -152.26 phc1: 0 type: NMR FID DECIM: 1248 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00003120000000000007 isComplex: true probeName: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) experiment: 1d groupDelay: 76 temperature: 298.002 spectrumSize: 131072 baseFrequency: 799.89 digitalFilter: 76 fieldStrength: 18.78669258596385 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 20.0347119277826 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0002808000000000006 frequencyOffset: 3758.5630000194215 originFrequency: 799.893758563 pulseStrength90: 24900.398406374505 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-03-19T19:01:23.000Z isFt: false name: CB4/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1240 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000031000000000000056 isComplex: true probeName: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) experiment: cosy groupDelay: 67.9874114990234 temperature: 298.0002 spectrumSize: 4096,1024 baseFrequency: 799.89,799.89 digitalFilter: 67.9874114990234 fieldStrength: 18.78669258596385 numberOfScans: 2 pulseSequence: cosygpqf spectralWidth: 20.1639681337683,20.1639681337683 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00006200000000000011 frequencyOffset: 3758.5630000194215,3758.5630000194215 originFrequency: 799.893758563,799.893758563 pulseStrength90: 24900.398406374505 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-03-19T19:53:45.000Z isFt: false name: CB4/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1240 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000031000000000000056 isComplex: true probeName: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) experiment: hmbc groupDelay: 67.9874114990234 temperature: 298.0033 spectrumSize: 8192,1024 baseFrequency: 799.89,201.132500478 digitalFilter: 67.9874114990234 fieldStrength: 18.78669258596385 numberOfScans: 4 pulseSequence: hmbcetgpl3nd spectralWidth: 20.1639681337683,200.457656871986 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00006200000000000011 frequencyOffset: 3758.5630000194215,20108.37899999274 originFrequency: 799.893758563,201.152608857 pulseStrength90: 24900.398406374505 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2024-03-19T19:33:00.000Z isFt: false name: CB4/0 phc0: -112.35,0 phc1: 0,0 type: NMR FID DECIM: 1240 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000031000000000000056 isComplex: true probeName: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) experiment: hsqc groupDelay: 67.9874114990234 temperature: 298 spectrumSize: 8192,1024 baseFrequency: 799.89,201.132500478 digitalFilter: 67.9874114990234 fieldStrength: 18.78669258596385 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.3 spectralWidth: 20.1639681337683,200.461660850139 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00006200000000000011 frequencyOffset: 3758.5630000194215,16090.6000000125 originFrequency: 799.893758563,201.148591078 pulseStrength90: 24900.398406374505 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C31H39NO6/c1-19-10-8-14-24(37-22(4)33)16-17-27(34)38-31-25(15-9-11-19)29(35)21(3)20(2)28(31)26(32-30(31)36)18-23-12-6-5-7-13-23/h5-7,9,12-13,15-17,19-20,24-26,28-29,35H,3,8,10-11,14,18H2,1-2,4H3,(H,32,36)/b15-9+,17-16+/t19-,20-,24-,25+,26+,28+,29-,31-/m1/s1
SMILES	C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23OC(=O)/C=C/[C@H](OC(C)=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key	ONELYHQKSQYDSH-QOFCDOINSA-N

Data and Resources

CB4[HSQC]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.s499.d2463
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D2463
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Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) Temperature : 298 K magnetic field strength : 18.78669258596385 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcetgpsisp2.3 Spectral Width : [20.1639681337683, 200.461660850139] number of data points : 3 points relaxation time measurement : 1 seconds

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