Dataset

ethanolate[1]

This dataset contains NMR spectra obtained for the sample -ethanolate date: 2016-10-17T08:03:09.000Z isFt: true name: ethanolate/1 phc0: 3.262893 phc1: -45.64162 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 22.683163869077546 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 249.514802559853 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0002920500000000008 frequencyOffset: 8301.000000003001 originFrequency: 75.47605 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/4C2H5O.Ti/c4*1-2-3;/h4*2H2,1H3;/q4*-1;+4
SMILES CCO[Ti](OCC)(OCC)OCC
InChI Key JMXKSZRRTHPKDL-UHFFFAOYSA-N
Exact Mass 228.110 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s598.d3193
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3193
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T10:59:48.000000Z
Related Molecule
  • ethanolate;titanium(4+)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001

    Temperature : 298.16 K

    magnetic field strength : 7.047530271949235 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 249.514802559853

    number of data points : 12 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    32177090 eMolecules
    J91.389H Nikkaji
    DTXSID3044417 EPA CompTox Dashboard
    98L0R4158B FDA SRS
    CB5152902 ChemicalBook
    SCHEMBL3293 SureChEMBL
    20199030 NMRShiftDB
    491314 eMolecules
    76524 PubChem
    15172312 PubChem: Thomson Pharma
    15960774 PubChem: Thomson Pharma
    104814-62-2 ACToR
    3087-36-3 ACToR
    The data in this table is sourced from UniChem at EBI.