Dataset

Classics_Amygdalin.noesy

This dataset contains NMR spectra obtained for the sample -Classics_Amygdalin date: 2005-07-19T15:43:24.000Z isFt: false name: Classics_Amygdalin/1 phc0: -154.7712 phc1: -5.6 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00012479999999999937 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: proton groupDelay: -1 temperature: 298.1 spectrumSize: 16384 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: zg spectralWidth: 10.0171819756792 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.0031199999999999843 frequencyOffset: 1825.9500000112894 originFrequency: 399.95382595 pulseStrength90: 25000 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-07-19T15:43:24.000Z isFt: true name: Classics_Amygdalin/1 phc0: -154.7712 phc1: -5.6 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.400687279027168 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: proton groupDelay: -1 temperature: 298.1 spectrumSize: 16384 baseFrequency: 399.952 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: zg spectralWidth: 10.0171819756792 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.0031199999999999843 frequencyOffset: 1825.9500000112894 originFrequency: 399.95382595 pulseStrength90: 25000 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-06-24T11:13:18.000Z isFt: false name: Classics_Amygdalin/2 phc0: -182.4097 phc1: 34 type: NMR FID DECIM: 6 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000024899999999999917 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56797 digitalFilter: 59.08333333333333 fieldStrength: 9.391505939358051 numberOfScans: 1024 pulseSequence: zgdc spectralWidth: 199.650185201374 numberOfPoints: 9 relaxationTime: 1 acquisitionTime: 0.00019919999999999934 frequencyOffset: 9553.957150004066 originFrequency: 100.57752395715 pulseStrength90: 62500 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-06-24T11:13:18.000Z isFt: true name: Classics_Amygdalin/2 phc0: -182.4097 phc1: 34 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 24.95627315017175 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56797 fieldStrength: 9.391505939358051 numberOfScans: 1024 pulseSequence: zgdc spectralWidth: 199.650185201374 numberOfPoints: 9 relaxationTime: 1 acquisitionTime: 0.00019919999999999934 frequencyOffset: 9553.957150004066 originFrequency: 100.57752395715 pulseStrength90: 62500 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-07-19T16:08:51.000Z isFt: false name: Classics_Amygdalin/3 phc0: -182.9619,11.6 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 10.0171826310288,10.0161794079311 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.0007488000000000002 frequencyOffset: 1799.7840000134602,1799.7840000134602 originFrequency: 399.953799784,399.953799784 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-07-19T16:08:51.000Z isFt: true name: Classics_Amygdalin/3 phc0: -182.9619,11.6 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 1.6695304385048002 isComplex: false probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 399.952,399.952 fieldStrength: 9.3935106991479 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 10.0171826310288,10.0161794079311 numberOfPoints: 7 relaxationTime: 5 acquisitionTime: 0.0007488000000000002 frequencyOffset: 1799.7840000134602,1799.7840000134602 originFrequency: 399.953799784,399.953799784 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-24T13:11:05.000Z isFt: false name: Classics_Amygdalin/4 phc0: -129.9119,92.14986 phc1: -16,-189 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 10.0171826310288,10.0161743998664 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0007488000000000002 frequencyOffset: 1799.7840000134602,1999.759999989692 originFrequency: 399.953799784,399.95399976 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-24T13:11:05.000Z isFt: true name: Classics_Amygdalin/4 phc0: -129.9119,92.14986 phc1: -16,-189 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 1.6695304385048002 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 10.0171826310288,10.0161743998664 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0007488000000000002 frequencyOffset: 1799.7840000134602,1999.759999989692 originFrequency: 399.953799784,399.95399976 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-24T11:19:18.000Z isFt: false name: Classics_Amygdalin/5 phc0: 184.7696,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.2 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 10.0171826310288,150.023656401189 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004992000000000001 frequencyOffset: 1799.7840000134602,7140.325869997355 originFrequency: 399.953799784,100.57511032587 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-24T11:19:18.000Z isFt: true name: Classics_Amygdalin/5 phc0: 184.7696,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.5042956577572 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.2 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 10.0171826310288,150.023656401189 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004992000000000001 frequencyOffset: 1799.7840000134602,7140.325869997355 originFrequency: 399.953799784,100.57511032587 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-24T11:39:16.000Z isFt: false name: Classics_Amygdalin/6 phc0: 184.7696,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 16 pulseSequence: hmbcetgpl2nd.ber spectralWidth: 10.0171826310288,179.956185032188 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004992000000000001 frequencyOffset: 1799.7840000134602,9553.957150004066 originFrequency: 399.953799784,100.57752395715 pulseStrength90: 22321.428571428572 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-24T11:39:16.000Z isFt: true name: Classics_Amygdalin/6 phc0: 184.7696,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.5042956577572 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 fieldStrength: 9.3935106991479 numberOfScans: 16 pulseSequence: hmbcetgpl2nd.ber spectralWidth: 10.0171826310288,179.956185032188 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004992000000000001 frequencyOffset: 1799.7840000134602,9553.957150004066 originFrequency: 399.953799784,100.57752395715 pulseStrength90: 22321.428571428572 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-07-19T15:54:29.000Z isFt: false name: Classics_Amygdalin/7 phc0: 165.6647 phc1: 0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00012480000000000008 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: selective_tocsy groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: selmlgp spectralWidth: 10.0171819994727 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004992000000000003 frequencyOffset: 1824.9999999966349 originFrequency: 399.953825 pulseStrength90: 25000 experimentNumber: 7 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-07-19T15:54:29.000Z isFt: true name: Classics_Amygdalin/7 phc0: 165.6647 phc1: 0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.504295499868175 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: selective_tocsy groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: selmlgp spectralWidth: 10.0171819994727 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004992000000000003 frequencyOffset: 1824.9999999966349 originFrequency: 399.953825 pulseStrength90: 25000 experimentNumber: 7 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-07-19T15:55:21.000Z isFt: false name: Classics_Amygdalin/8 phc0: 163.8262 phc1: 0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00012480000000000043 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: selective_tocsy groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: selmlgp spectralWidth: 10.0171839280032 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004992000000000017 frequencyOffset: 1748.000000020511 originFrequency: 399.953748 pulseStrength90: 25000 experimentNumber: 8 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-07-19T15:55:21.000Z isFt: true name: Classics_Amygdalin/8 phc0: 163.8262 phc1: 0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.5042959820008 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: selective_tocsy groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: selmlgp spectralWidth: 10.0171839280032 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004992000000000017 frequencyOffset: 1748.000000020511 originFrequency: 399.953748 pulseStrength90: 25000 experimentNumber: 8 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
SMILES N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1
InChI Key XUCIJNAGGSZNQT-JHSLDZJXSA-N
Molecular Formula C20H27NO11
Exact Mass 457.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s573.d3061
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3061
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17 10:08:04
Related Molecule
  • (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298 K

    irradiation frequency : 399.952 MHz , 399.952 MHz

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : 10.0171826310288 , 10.0161743998664

    number of data points : 7 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL461727 ChEMBL
    17019 ChEBI
    AMYGDALIN rxnorm
    40265325 NMRShiftDB
    HY-N0190 MedChemExpress
    J21.549J Nikkaji
    AFOYIG CCDC
    MTBLC17019 Metabolights
    7072 Brenda
    17019 Rhea
    DTXSID00897159 EPA CompTox Dashboard
    47681 Brenda
    ZINC000008214484 ZINC
    2397 Brenda
    SCHEMBL131406 SureChEMBL
    MCULE-7746424275 Mcule
    PD021638 ProbesDrugs
    656516 PubChem
    Amygdalin Selleck
    214UUQ9N0H FDA SRS
    16943287 PubChem: Thomson Pharma
    14857984 PubChem: Thomson Pharma
    29548956 eMolecules
    30485391 eMolecules
    The data in this table is sourced from UniChem at EBI.