Dataset

Gibberellic Acid[2]

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.d3450
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3450
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.0003 K

    magnetic field strength : 14.092007848400833 Tesla

    number of scans : 300 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 238.922571561323

    number of data points : 33 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    MTBLC28833 Metabolights
    12790 Brenda
    21845 Brenda
    5658 Brenda
    ZINC000003860467 ZINC
    12539 Brenda
    HMDB0003559 Human Metabolome Database
    CB0734590 ChemicalBook
    45546 Brenda
    MCULE-2277162868 Mcule
    SCHEMBL15577 SureChEMBL
    15214441 PubChem: Thomson Pharma
    6466 PubChem
    PD002050 ProbesDrugs
    gibberellin Atlas
    1405-96-5 ACToR
    LSM-4083 LINCS
    BU0A7MWB6L FDA SRS
    501365 eMolecules
    30513114 eMolecules
    29917760 eMolecules
    711425 eMolecules
    GA3 PDBe
    28833 ChEBI
    CHEMBL1232952 ChEMBL
    C01699 KEGG Ligand
    DB07814 DrugBank
    DTXSID0020656 EPA CompTox Dashboard
    BUWZAU CCDC
    LMPR0104170002 LipidMaps
    MCULE-9013163041 Mcule
    HY-N1964 MedChemExpress
    J8.602I Nikkaji
    The data in this table is sourced from UniChem at EBI.