Dataset

BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024.hmbc

This dataset contains NMR spectra obtained for the sample -BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024 date: 2024-06-09T13:24:45.000Z isFt: false name: BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024/1 phc0: 0 phc1: 0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1501 spectrumSize: 65536 baseFrequency: 500.13 digitalFilter: 67.9862518310547 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-06-09T13:33:32.000Z isFt: false name: BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1521 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-06-09T13:36:18.000Z isFt: false name: BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024/4 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1485 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-06-09T13:42:33.000Z isFt: false name: BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024/5 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1507 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19607.843137254902 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-06-09T14:05:07.000Z isFt: false name: BERGAMOTTIN_FULL_NMR_THIX-029C2_2nd_col_4_1_Hex_EA_lime_peels_extract_06082024/6 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR FID DECIM: 4000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1482 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9842834472656 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILES CC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Key DBMJZOMNXBSRED-OQLLNIDSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s641.d3317
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3317
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:28:46.384953
MetadataModified 2025-02-03T16:28:46.384959
MetadataPublished 2024-08-02 19:43:39
Related Molecule
  • 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1507 K

    irradiation frequency : 500.13 MHz , 125.757788526 MHz

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : 12.9835658317182 , 239.487911911164

    number of data points : 1 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1078442 ChEMBL
    ZINC000001658570 ZINC
    TUSQOQ CCDC
    J15.428H Nikkaji
    50310823 BindingDB
    70476 ChEBI
    HY-N2194 MedChemExpress
    5471349 PubChem
    JMU611YFRB FDA SRS
    SCHEMBL569529 SureChEMBL
    MTBLC70476 Metabolights
    CB2342865 ChemicalBook
    HJJ PDBe
    24460 Brenda
    DTXSID50897528 EPA CompTox Dashboard
    60064475 NMRShiftDB
    14802266 PubChem: Thomson Pharma
    7380-40-7 ACToR
    PD060933 ProbesDrugs
    474779 eMolecules
    The data in this table is sourced from UniChem at EBI.