Dataset

Gibberellic Acid.1d

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 Info

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

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
MetadataCreated 2025-02-03T15:47:30.672341
MetadataModified 2025-02-03T15:47:30.672347
MetadataPublished 2024-08-30 10:54:00
Related Molecule
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
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.