Dataset

Rutin 400 MHz in DMSOd6 NMR data[Rutin_3080ug200uL_DMSOd6_HSQC_400MHz_Jeol.jdf]

NMR data of rutin in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/ZAZDNM, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES C=CC(C)(O)CCC=C(C)C
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s188.d837
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D837
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 3,7-dimethylocta-1,6-dien-3-ol
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width : [13.761894815973884, 170.1050644511075]

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:17580 chebi
    CHEMBL25306 chembl
    20316 surechembl
    6549 pubchem
    D81QY6I88E fdasrs
    2469 gtopdb
    PD048658 probes_and_drugs
    135998 brenda
    149157 brenda
    219424 brenda
    228758 brenda
    2852 brenda
    43269 brenda
    49180 brenda
    HMDB0036100 hmdb
    51121745 bindingdb
    Molport-001-783-101 molport
    The data in this table is sourced from UniChem at EBI.