Dataset

Caledonixanthone P[Caledonixanthone P_HMQC-1-1.jdf]

This dataset contains NMR spectra obtained for the sample -Caledonixanthone P date: {"year":2022,"month":2,"day":28} isFt: false name: Caledonixanthone P_Carbon-1-1.jdf type: NMR SPECTRUM isFid: true title: title: MC11c-acetone / comment: single pulse decoupled gated NOE / author:delta / site: author: delta nucleus: 13C solvent: ACETONE-D6 metadata: [object Object] dimension: 1 isComplex: true probeName: 2774 experiment: 1d sampleName: MC11c-acetone temperature: 292.04999999999995 baseFrequency: 100.54933803934405 digitalFilter: 19.655650138854977 fieldStrength: 9.389766 numberOfScans: 11807 pulseSequence: carbon.jxp spectralWidth: 314.0070760448474 numberOfPoints: 32768 relaxationTime: 2 acquisitionMode: 0 acquisitionTime: 1.03809024 frequencyOffset: 10054.933803934406 originFrequency: 100.52530332516541 pulseStrength90: 23992.322456813818 spectralWidthClipped: 251145614.1326775 date: {"year":2022,"month":2,"day":0} isFt: false name: Caledonixanthone P_HMBC-1-1.jdf type: NMR SPECTRUM isFid: true title: title: MC11c-acetone / comment: gradient enhanced HMBC / author:delta / site: author: delta nucleus: 1H,13C solvent: ACETONE-D6 metadata: [object Object] dimension: 2 isComplex: true probeName: 2774 experiment: 2d sampleName: MC11c-acetone temperature: 291.54999999999995 spectrumSize: 2048,256 baseFrequency: 399.79256015247455,100.54933803934405 digitalFilter: 19.64665222167969 fieldStrength: 9.389766 numberOfScans: 20 pulseSequence: hmbc.jxp spectralWidth: 19.590867808203424,250.19477286470737 numberOfPoints: 2048 relaxationTime: 1.5 acquisitionMode: 0 acquisitionTime: 0.26148863999999994,0.01017856 frequencyOffset: 2933.0076814604786,10054.933803934406 originFrequency: 399.78219837825003,100.52530332516541 pulseStrength90: 37878.78787878788 spectralWidthClipped: 15672288.043607859 date: {"year":2022,"month":2,"day":6} isFt: false name: Caledonixanthone P_HMQC-1-1.jdf type: NMR SPECTRUM isFid: true title: title: MC11c-acetone / comment: gradient enhanced HMQC with X-decoupling / author:delta / site: author: delta nucleus: 1H,13C solvent: ACETONE-D6 metadata: [object Object] dimension: 2 isComplex: true probeName: 2774 experiment: 2d sampleName: MC11c-acetone temperature: 291.75 spectrumSize: 1024,256 baseFrequency: 399.79256015247455,100.54933803934405 digitalFilter: 19.63705444335938 fieldStrength: 9.389766 numberOfScans: 20 pulseSequence: hmqc.jxp spectralWidth: 19.590867808203424,170.1050644511075 numberOfPoints: 1024 relaxationTime: 1.5 acquisitionMode: 0 acquisitionTime: 0.13074431999999997,0.014970879999999999 frequencyOffset: 2933.0076814604786,8546.693733344242 originFrequency: 399.78219837825003,100.52530332516541 pulseStrength90: 37878.78787878788 spectralWidthClipped: 15672288.043607859 date: {"year":2021,"month":4,"day":21} isFt: false name: Caledonixanthone P_Proton-2-1.jdf type: NMR SPECTRUM isFid: true title: title: MC.F12bis.prep2.Sf9 / comment: single_pulse / author:delta / site: author: delta nucleus: 1H solvent: ACETONE-D6 metadata: [object Object] dimension: 1 isComplex: true probeName: 2774 experiment: 1d sampleName: MC.F12bis.prep2. temperature: 293.04999999999995 baseFrequency: 399.79256015247455 digitalFilter: 19.65565013885498 fieldStrength: 9.389766 numberOfScans: 16 pulseSequence: proton.jxp spectralWidth: 23.75913755462969 numberOfPoints: 32768 relaxationTime: 1 acquisitionMode: 0 acquisitionTime: 3.44981504 frequencyOffset: 3598.1330413722703 originFrequency: 399.78219837825003 pulseStrength90: 37878.78787878788 spectralWidthClipped: 19006817.414588254

Chemical Information

molecular Image
InChI InChI=1S/C18H16O5/c1-9(2)6-7-10-8-12(20)16(21)18-14(10)17(22)15-11(19)4-3-5-13(15)23-18/h3-6,8,19-21H,7H2,1-2H3
SMILES CC(C)=CCC1=C2C(=O)C3=C(C=CC=C3O)OC2=C(O)C(O)=C1
InChI Key VWBFRYKCKPESHB-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p64.s454.d2362
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D2362
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-18T12:01:00.000000Z
Related Molecule
  • nfdi4chem-mol2344 (Unknown Molecule)
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : ACETONE-D6

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 291.75 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 20 scans

    nuclear magnetic resonance pulse sequence : hmqc.jxp

    Spectral Width : [19.590867808203424, 170.1050644511075]

    number of data points : 1024 points

    relaxation time measurement : 1.5 seconds

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