Dataset

SI_Outreach_2_3_glucose_standard_D2O_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_2_3_glucose_standard_D2O_05312024 date: 2024-05-31T18:12:31.000Z isFt: true name: SI_Outreach_2_3_glucose_standard_D2O_05312024/1 phc0: -164.9535 phc1: -30.61909 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 3.996645947846275 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1366 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
SMILES OCC1OC(O)C(O)C(O)C1O
InChI Key WQZGKKKJIJFFOK-UHFFFAOYSA-N
Molecular Formula C6H12O6
Exact Mass 180.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s676.d3384
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3384
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:29:35.064558
MetadataModified 2025-02-03T16:29:35.064564
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

Temperature : 298.1366 K

magnetic field strength : 7.045086051170646 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 15.9865837913851

number of data points : 5 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
PD055411 ProbesDrugs
80004717 NMRShiftDB
SCHEMBL34307 SureChEMBL
492-61-5 ACToR
579-36-2 ACToR
59-23-4 ACToR
26566-61-0 ACToR
39392-62-6 ACToR
2280-44-6 ACToR
50-99-7 ACToR
26655-34-5 ACToR
3458-28-4 ACToR
10030-80-5 ACToR
39392-65-9 ACToR
10257-28-0 ACToR
14772730 PubChem: Thomson Pharma
206 PubChem
901748 eMolecules
MCULE-3577973754 Mcule
44225 Brenda
169985 Brenda
17663 Brenda
20942 Brenda
SCHEMBL20094856 SureChEMBL
16531 Brenda
167473 ChEBI
ADGALA CCDC
HMDB0250761 Human Metabolome Database
J1.257.525D Nikkaji
172499 Brenda
C00738 KEGG Ligand
The data in this table is sourced from UniChem at EBI.