Dataset

CB2[HMBC]

This dataset contains NMR spectra obtained for the sample -CB2 date: 2022-01-19T14:00:43.000Z isFt: false name: CB2/0 phc0: -18.4483 phc1: -178.5819 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015999999999999962 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9983 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 2016 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 130 relaxationTime: 2.38 acquisitionTime: 0.002063999999999995 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-19T14:00:43.000Z isFt: true name: CB2/0 phc0: -18.4483 phc1: -178.5819 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 1.925359487196403 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9837951660156 temperature: 297.9983 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 2016 pulseSequence: zgpg30 spectralWidth: 248.371373848336 numberOfPoints: 130 relaxationTime: 2.38 acquisitionTime: 0.002063999999999995 frequencyOffset: 14087.707168997098 originFrequency: 125.819652707169 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-19T11:25:42.000Z isFt: false name: CB2/0 phc0: 50.16295 phc1: -31.99429 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00005000000000000009 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.0005 spectrumSize: 32768 baseFrequency: 500.32 digitalFilter: 67.9862518310547 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 21 relaxationTime: 2 acquisitionTime: 0.0010000000000000018 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-19T11:25:42.000Z isFt: true name: CB2/0 phc0: 50.16295 phc1: -31.99429 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.9993542383256001 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.0005 spectrumSize: 32768 baseFrequency: 500.32 fieldStrength: 11.750813280087803 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 19.987084766512 numberOfPoints: 21 relaxationTime: 2 acquisitionTime: 0.0010000000000000018 frequencyOffset: 3089.4760000137467 originFrequency: 500.323089476 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-20T14:17:32.000Z isFt: false name: CB2/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5632 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00014080000000000006 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9843139648438 temperature: 297.9993 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 digitalFilter: 67.9843139648438 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 7.0977028539718,7.0977028539718 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0012672000000000004 frequencyOffset: 1926.2200000298435,1926.2200000298435 originFrequency: 500.32192622,500.32192622 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-01-20T14:17:32.000Z isFt: true name: CB2/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5632 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.7886336504413111 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.9843139648438 temperature: 297.9993 spectrumSize: 2048,2048 baseFrequency: 500.32,500.32 fieldStrength: 11.750813280087803 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 7.0977028539718,7.0977028539718 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0012672000000000004 frequencyOffset: 1926.2200000298435,1926.2200000298435 originFrequency: 500.32192622,500.32192622 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-01-19T15:09:03.000Z isFt: false name: CB2/0 phc0: 7.570129 phc1: -228.487 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015999999999999996 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 298.0005 spectrumSize: 65536 baseFrequency: 125.805565 digitalFilter: 67.9837951660156 fieldStrength: 11.74831023139669 numberOfScans: 960 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 56 relaxationTime: 2 acquisitionTime: 0.0008799999999999998 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-19T15:09:03.000Z isFt: true name: CB2/0 phc0: 7.570129 phc1: -228.487 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 4.5158431607772185 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9837951660156 temperature: 298.0005 spectrumSize: 65536 baseFrequency: 125.805565 fieldStrength: 11.74831023139669 numberOfScans: 960 pulseSequence: deptsp135 spectralWidth: 248.371373842747 numberOfPoints: 56 relaxationTime: 2 acquisitionTime: 0.0008799999999999998 frequencyOffset: 14087.709999998311 originFrequency: 125.81965271 pulseStrength90: 29411.764705882353 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-01-20T16:01:35.000Z isFt: false name: CB2/0 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5632 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00014080000000000003 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9843139648438 temperature: 298.0003 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9843139648438 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 7.0977028539718,163.540055984924 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0019712000000000006 frequencyOffset: 1926.2200000298435,11511.209999994775 originFrequency: 500.32192622,125.81707621 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-01-20T16:01:35.000Z isFt: true name: CB2/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5632 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.5069787752837 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.9843139648438 temperature: 298.0003 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 7.0977028539718,163.540055984924 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0019712000000000006 frequencyOffset: 1926.2200000298435,11511.209999994775 originFrequency: 500.32192622,125.81707621 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-01-20T14:40:29.000Z isFt: false name: CB2/0 phc0: 115.6351,0 phc1: 1.2625,0 type: NMR FID DECIM: 5632 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00014080000000000003 isComplex: true probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9843139648438 temperature: 298 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 digitalFilter: 67.9843139648438 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 7.0977028539718,147.187374893016 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0018304000000000005 frequencyOffset: 1926.2200000298435,10379.009999994083 originFrequency: 500.32192622,125.81594401 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-01-20T14:40:29.000Z isFt: true name: CB2/0 phc0: 115.6351,0 phc1: 1.2625,0 type: NMR Spectrum DECIM: 5632 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.5459771426132154 isComplex: false probeName: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 67.9843139648438 temperature: 298 spectrumSize: 2048,4096 baseFrequency: 500.32,125.805565 fieldStrength: 11.750813280087803 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.2 spectralWidth: 7.0977028539718,147.187374893016 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0018304000000000005 frequencyOffset: 1926.2200000298435,10379.009999994083 originFrequency: 500.32192622,125.81594401 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,2048 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C30H39NO5/c1-19-10-8-14-23(32)16-17-26(33)36-30-24(15-9-11-19)28(34)21(3)20(2)27(30)25(31(4)29(30)35)18-22-12-6-5-7-13-22/h5-7,9,12-13,15-17,19-20,23-25,27-28,32,34H,3,8,10-11,14,18H2,1-2,4H3/b15-9+,17-16+/t19-,20-,23-,24+,25+,27+,28-,30-/m1/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)N(C)C(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key WQSUAPXZJHJOOD-PSOOFVECSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s416.d2102
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2102
Version
Author
Maintainer
Language english
MetadataPublished
Related Molecule
  • nfdi4chem-mol4832 (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 : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z)

    Temperature : 298.0003 K

    magnetic field strength : 11.750813280087803 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl2nd

    Spectral Width : [7.0977028539718, 163.540055984924]

    number of data points : 15 points

    relaxation time measurement : 2 seconds

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