Dataset

Calancardin A[COSY]

This dataset contains NMR spectra obtained for the sample -Calancardin A date: 2022-06-29T13:32:37.000Z isFt: true name: Calancardin A/0 phc0: 112.0828 phc1: -20.07775 type: NMR Spectrum DECIM: 840 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.4.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: Acetone dimension: 1 increment: null isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1408 spectrumSize: 65536 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 1858 pulseSequence: zgpg30 spectralWidth: 236.607296466315 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 11067.957728002399 originFrequency: 100.628865487728 pulseStrength90: 23148.148148148146 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-25T08:03:05.000Z isFt: true name: Calancardin A/0 phc0: -306.7344 phc1: 4.550801 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 21 nucleus: 1H reverse: false solvent: Acetone dimension: 1 increment: 0.27311998438727597 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.151 spectrumSize: 65536 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.4839988290457 numberOfPoints: 76 relaxationTime: 1 acquisitionTime: 0.004574999999999991 frequencyOffset: 2400.8999999978187 originFrequency: 400.1524009 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-07-07T02:18:53.000Z isFt: true name: Calancardin A/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: 3.4139895629337 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 298.1531 spectrumSize: 2048,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0003660000000000007 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: 2022-07-07T04:51:38.000Z isFt: true name: Calancardin A/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: 2.9262767682288855 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 298.1113 spectrumSize: 4096,1024 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: hmbcetgpl3nd spectralWidth: 20.4839373776022,236.607299999999 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00042700000000000084 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: 2022-07-07T03:48:39.000Z isFt: true name: Calancardin A/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: 2.560492172200275 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 298.123 spectrumSize: 2048,2048 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 8 pulseSequence: hsqcedetgpsp.3 spectralWidth: 20.4839373776022,236.607299999999 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.00048800000000000097 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: 2022-07-07T03:24:44.000Z isFt: true name: Calancardin A/0 phc0: 59.35778,85.86724 phc1: -5,-174.25 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: 2.9262767682288855 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.14 spectrumSize: 1024,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 4 pulseSequence: noesygpphzs spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00042700000000000084 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/C30H26O6/c1-35-19-10-17-4-3-16-11-24(32)23(13-22(16)28(17)25(33)12-19)29-21-7-5-15-9-18(31)6-8-20(15)30(21)27(36-2)14-26(29)34/h6,8-14,31-34H,3-5,7H2,1-2H3
SMILES COC1=CC2=C(C(O)=C1)C1=C(C=C(O)C(C3=C4CCC5=C(C=CC(O)=C5)C4=C(OC)C=C3O)=C1)CC2
InChI Key QFNCLXDVKNPDBF-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p89.s741.d3676
License URL
Source https://nmrxiv.org/D3676
Version
Author
Maintainer
Language english
MetadataPublished 2025-01-16T04:42:00.000000Z
Related Molecule
  • nfdi4chem-mol8626 (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 : 298.1531 K

    magnetic field strength : 9.398161044985478 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [20.4839373776022, 20.4839382977791]

    number of data points : 7 points

    relaxation time measurement : 2 seconds

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