Dataset

Gibberellic Acid[1]

This dataset contains NMR spectra obtained for the sample -Gibberellic Acid date: 2023-12-20T08:38:01.000Z isFt: true name: Gibberellic Acid/1 phc0: -96.52151 phc1: -3.529044 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.14203963309164042 isComplex: true probeName: Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.0041 spectrumSize: 65536 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0275882659213 numberOfPoints: 142 relaxationTime: 5 acquisitionTime: 0.005865599999999991 frequencyOffset: 3706.048000026385 originFrequency: 600.133706048 pulseStrength90: 27472.527472527472 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-20T08:54:14.000Z isFt: true name: Gibberellic Acid/2 phc0: -112.2762 phc1: 89.80527 type: NMR Spectrum DECIM: 554.666666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 7.466330361291344 isComplex: true probeName: Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9918823242188 temperature: 298.0003 spectrumSize: 32768 baseFrequency: 150.902808526 fieldStrength: 14.092007848400833 numberOfScans: 300 pulseSequence: zgpg30 spectralWidth: 238.922571561323 numberOfPoints: 33 relaxationTime: 2 acquisitionTime: 0.00044373333333291864 frequencyOffset: 15089.569999986452 originFrequency: 150.917898096 pulseStrength90: 21739.130434782608 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
SMILES C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChI Key IXORZMNAPKEEDV-OBDJNFEBSA-N
Molecular Formula C19H22O6
Exact Mass 346.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p80.s698.d3449
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3449
Version
Author Brodie W. Bulcock, Rachel Chen, Ernest Lacey, Yit-Heng Chooi, and Gavin R. Flematti
Maintainer
Language english
MetadataPublished 2024-08-30T10:54:00.000000Z
Related Molecule
  • (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP)

    Temperature : 298.0041 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.0275882659213

    number of data points : 142 points

    relaxation time measurement : 5 seconds

    Data-Source Molecule ID Data-Source
    DB07814 drugbank
    CHEBI:28833 chebi
    LMPR0104170002 lipidmaps
    GA3 rcsb_pdb
    CHEMBL1232952 chembl
    15577 surechembl
    6466 pubchem
    PD002050 probes_and_drugs
    BUWZAU CCDC
    12539 brenda
    12790 brenda
    21845 brenda
    45546 brenda
    5658 brenda
    BU0A7MWB6L fdasrs
    HMDB0003559 hmdb
    Molport-003-931-014 molport
    50561592 bindingdb
    The data in this table is sourced from UniChem at EBI.