Dataset

Calancardin B[COSY]

This dataset contains NMR spectra obtained for the sample -Calancardin B date: 2022-09-26T13:56:58.000Z isFt: true name: Calancardin B/0 phc0: 116.1641 phc1: -18.90791 type: NMR Spectrum DECIM: 840 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 13C reverse: false solvent: Acetone dimension: 1 increment: 16.90052117616536 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1472 spectrumSize: 65536 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 5000 pulseSequence: zgpg30 spectralWidth: 236.607296466315 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0002940000000000002 frequencyOffset: 11067.957728002399 originFrequency: 100.628865487728 pulseStrength90: 23148.148148148146 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-09-23T11:50:47.000Z isFt: true name: Calancardin B/0 phc0: -301.6676 phc1: -0.929837 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: Acetone dimension: 1 increment: 0.3593684005095737 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1526 spectrumSize: 65536 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.4839988290457 numberOfPoints: 58 relaxationTime: 1 acquisitionTime: 0.0034769999999999936 frequencyOffset: 2400.8999999978187 originFrequency: 400.1524009 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-09-26T21:26:56.000Z isFt: true name: Calancardin B/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: Acetone dimension: 2 increment: 5.12098434440055 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 298.142 spectrumSize: 2048,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 24 pulseSequence: cosygpppqf spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00024400000000000048 frequencyOffset: 3601.349999996728,3601.349999996728 originFrequency: 400.15360135,400.15360135 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,640 lpNumberOfCoefficients: 0,80 windowMultiplicationMode: 4,4 date: 2022-09-26T19:32:14.000Z isFt: true name: Calancardin B/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: Acetone dimension: 2 increment: 4.09678747552044 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 298.1485 spectrumSize: 4096,1024 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 64 pulseSequence: hmbcetgpl3nd spectralWidth: 20.4839373776022,236.607299999999 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003050000000000006 frequencyOffset: 3601.349999996728,11067.957728002399 originFrequency: 400.15360135,100.628865487728 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 3,4 date: 2022-09-26T15:22:44.000Z isFt: true name: Calancardin B/0 phc0: -122.9406,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: Acetone dimension: 2 increment: 5.12098434440055 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 298.1404 spectrumSize: 2048,2048 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 20.4839373776022,236.607299999999 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00024400000000000048 frequencyOffset: 3601.349999996728,11067.957728002399 originFrequency: 400.15360135,100.628865487728 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-09-27T01:47:46.000Z isFt: true name: Calancardin B/0 phc0: 65.00465,106.5115 phc1: -6,-200.175 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: Acetone dimension: 2 increment: 6.8279791258674 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.1903 spectrumSize: 1024,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: noesygpphzs spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00018300000000000036 frequencyOffset: 3601.349999996728,3601.349999996728 originFrequency: 400.15360135,400.15360135 pulseStrength90: 20833.333333333332 experimentNumber: 0 acquisitionScheme: States-TPPI linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C31H30O6/c1-35-22-6-4-5-18(11-22)7-8-20-12-23(36-2)16-29(34)31(20)26-17-25-19(14-27(26)32)9-10-21-13-24(37-3)15-28(33)30(21)25/h4-6,11-17,32-34H,7-10H2,1-3H3
SMILES COC1=CC(CCC2=CC(OC)=CC(O)=C2C2=CC3=C(C=C2O)CCC2=C3C(O)=CC(OC)=C2)=CC=C1
InChI Key BNERSLYPSYJWCL-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p89.s743.d3688
License URL
Source https://nmrxiv.org/D3688
Version
Author
Maintainer
Language english
MetadataPublished 2025-01-16T04:42:00.000000Z
Related Molecule
  • nfdi4chem-mol3096 (Unknown Molecule)
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : Acetone

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)

    Temperature : 298.142 K

    magnetic field strength : 9.398161044985478 Tesla

    number of scans : 24 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [20.4839373776022, 20.4839382977791]

    number of data points : 5 points

    relaxation time measurement : 2 seconds

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