Dataset

SI_Outreach_2_3_sucrose_standard_D2O_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_2_3_sucrose_standard_D2O_05312024 date: 2024-05-31T18:14:34.000Z isFt: true name: SI_Outreach_2_3_sucrose_standard_D2O_05312024/1 phc0: -142.5203 phc1: -10.40769 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: 298.1615 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/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
SMILES OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
InChI Key CZMRCDWAGMRECN-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s670.d3378
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3378
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:25:57.135593
MetadataModified 2025-02-03T16:25:57.135598
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 : 298.1615 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
SUCROS CCDC
HMDB0246276 Human Metabolome Database
10017706 NMRShiftDB
1972545 eMolecules
57-50-1 ACToR
PD010332 ProbesDrugs
193884 ChEBI
SCHEMBL12312 SureChEMBL
1115 PubChem
MCULE-2194139384 Mcule
The data in this table is sourced from UniChem at EBI.