Dataset

Calancardin C[COSY]

This dataset contains NMR spectra obtained for the sample -Calancardin C date: 2022-10-08T01:00:51.000Z isFt: true name: Calancardin C/0 phc0: 107.2063 phc1: -19.77604 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: 8.158872291941897 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1513 spectrumSize: 65536 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 17744 pulseSequence: zgpg30 spectralWidth: 236.607296466315 numberOfPoints: 30 relaxationTime: 2 acquisitionTime: 0.0006090000000000004 frequencyOffset: 11067.957728002399 originFrequency: 100.628865487728 pulseStrength90: 23148.148148148146 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-04T07:21:15.000Z isFt: true name: Calancardin C/0 phc0: -301.8677 phc1: -1.3493 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: 0.7586666232979888 isComplex: true probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.1443 spectrumSize: 65536 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.4839988290457 numberOfPoints: 28 relaxationTime: 1 acquisitionTime: 0.001646999999999997 frequencyOffset: 2400.8999999978187 originFrequency: 400.1524009 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-08T09:34:25.000Z isFt: true name: Calancardin C/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: 298.161 spectrumSize: 2048,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 28 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: 2022-10-09T01:25:12.000Z isFt: true name: Calancardin C/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: 298.1481 spectrumSize: 4096,1024 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 120 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: 2022-10-08T17:38:07.000Z isFt: true name: Calancardin C/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: 298.1598 spectrumSize: 2048,2048 baseFrequency: 400.15,100.61779753 fieldStrength: 9.398161044985478 numberOfScans: 32 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: 2022-10-08T16:05:13.000Z isFt: true name: Calancardin C/0 phc0: 49.37077,92.32903 phc1: 12.5,-182.575 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: 4.09678747552044 isComplex: false probeName: Z167430_0027 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.1447 spectrumSize: 1024,1024 baseFrequency: 400.15,400.15 fieldStrength: 9.398161044985478 numberOfScans: 24 pulseSequence: noesygpphzs spectralWidth: 20.4839373776022,20.4839382977791 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003050000000000006 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/C31H30O7/c1-36-22-11-17(10-21(33)15-22)4-5-18-12-25(31(35)28(13-18)38-3)29-24-8-6-19-14-20(32)7-9-23(19)30(24)27(37-2)16-26(29)34/h7,9-16,32-35H,4-6,8H2,1-3H3
SMILES COC1=CC(CCC2=CC(OC)=C(O)C(C3=C4CCC5=C(C=CC(O)=C5)C4=C(OC)C=C3O)=C2)=CC(O)=C1
InChI Key FKLAWLVOHXRCJF-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p89.s742.d3682
License URL
Source https://nmrxiv.org/D3682
Version
Author
Maintainer
Language english
MetadataPublished 2025-01-16T04:42:00.000000Z
Related Molecule
  • nfdi4chem-mol4124 (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 : 298.161 K

    magnetic field strength : 9.398161044985478 Tesla

    number of scans : 28 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.