Dataset

Cytochalasin B (CB)[4]

This dataset contains NMR spectra obtained for the sample -Cytochalasin B (CB) date: 2023-09-26T11:14:01.000Z isFt: false name: Cytochalasin B (CB)/2 phc0: 83 phc1: 0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00004199999999999998 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0012 spectrumSize: 131072 baseFrequency: 599.75 digitalFilter: 76 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 32552.083333333336 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-09-26T11:14:01.000Z isFt: true name: Cytochalasin B (CB)/2 phc0: 83 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0012 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 32552.083333333336 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-09-27T03:23:24.000Z isFt: false name: Cytochalasin B (CB)/3 phc0: 88.34 phc1: 0 type: NMR FID DECIM: 584 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000014599999999999996 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 297.9988 spectrumSize: 262144 baseFrequency: 150.80725745 digitalFilter: 76 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-09-27T03:23:24.000Z isFt: true name: Cytochalasin B (CB)/3 phc0: 88.34 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 25.229266676075557 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 297.9988 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-09-27T03:56:03.000Z isFt: false name: Cytochalasin B (CB)/4 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00004199999999999992 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 298.001 spectrumSize: 4096,1024 baseFrequency: 599.75,599.75 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 2 pulseSequence: cosygpqf spectralWidth: 19.849447213404,19.8494473721996 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00008399999999999985 frequencyOffset: 2818.140085992127,2818.140085992127 originFrequency: 599.752818140086,599.752818140086 pulseStrength90: 32552.083333333336 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-09-27T04:16:43.000Z isFt: false name: Cytochalasin B (CB)/5 phc0: 169.35,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00004199999999999992 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 297.9981 spectrumSize: 8192,1024 baseFrequency: 599.75,150.80725745 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 2 pulseSequence: hsqcetgpsisp2.3 spectralWidth: 19.849447213404,200.000003938487 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00008399999999999985 frequencyOffset: 2818.140085992127,12064.579999986336 originFrequency: 599.752818140086,150.81932203 pulseStrength90: 32552.083333333336 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-09-27T05:23:35.000Z isFt: false name: Cytochalasin B (CB)/6 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00004199999999999992 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 298.0004 spectrumSize: 8192,1024 baseFrequency: 599.75,150.80725745 digitalFilter: 68 fieldStrength: 14.086085434787059 numberOfScans: 4 pulseSequence: hmbcetgpl3nd spectralWidth: 19.849447213404,200.000000631206 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.00008399999999999985 frequencyOffset: 2818.140085992127,15077.074000004131 originFrequency: 599.752818140086,150.822334524 pulseStrength90: 32552.083333333336 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key GBOGMAARMMDZGR-TYHYBEHESA-N
Exact Mass 479.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p61.s419.d2117
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2117
Version
Author
Maintainer
Language english
MetadataPublished
Related Molecule
  • (1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT)

    Temperature : 298.001 K

    magnetic field strength : 14.086085434787059 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width : [19.849447213404, 19.8494473721996]

    number of data points : 3 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL411729 ChEMBL
    HY-16928 MedChemExpress
    5334 Guide to Pharmacology
    50478403 BindingDB
    LMPK11000002 LipidMaps
    5RH PDBe
    LSM-43278 LINCS
    CB6323824 ChemicalBook
    5311281 PubChem
    ZINC000003932776 ZINC
    DTXSID30893482 EPA CompTox Dashboard
    SCHEMBL20063279 SureChEMBL
    24441 Brenda
    MTBLC23527 Metabolights
    23527 ChEBI
    PD003482 ProbesDrugs
    DB16766 DrugBank
    14810039 PubChem: Thomson Pharma
    cytochalasin B Atlas
    14932446 PubChem: Thomson Pharma
    3CHI920QS7 FDA SRS
    31240801 eMolecules
    The data in this table is sourced from UniChem at EBI.