Dataset

S2-2[1]

This dataset contains NMR spectra obtained for the sample -S2-2 date: 2022-05-24T20:57:14.000Z isFt: true name: S2-2/1 phc0: -203.3285 phc1: 12.51504 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.639463351655404 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1454 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.002606666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3
SMILES CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI Key LPTITAGPBXDDGR-UHFFFAOYSA-N
Molecular Formula C16H22O11
Exact Mass 390.340 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p69.s539.d2834
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2834
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-05T22:00:45.000000Z
Related Molecule
  • (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.1454 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 : 26 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    MCULE-3696891915 Mcule
    79064 PubChem
    592132 eMolecules
    136885964 PubChem: Thomson Pharma
    SCHEMBL278810 SureChEMBL
    604-69-3 ACToR
    4163-60-4 ACToR
    4163-65-9 ACToR
    3891-59-6 ACToR
    4026-35-1 ACToR
    604-68-2 ACToR
    PD121053 ProbesDrugs
    29491628 eMolecules
    ZZZQPG CCDC
    198607 Brenda
    20282 Brenda
    20068571 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.