Dataset

Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]

NMR data of palmitic acid in CDCl3. 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) (2019-10-07)

https://doi.org/10.7910/DVN/JZQ2LM, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
SMILES CCCCCCCCCCCCCCCC(=O)O
InChI Key IPCSVZSSVZVIGE-UHFFFAOYSA-N
Molecular Formula C16H32O2
Exact Mass 256.420 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s222.d1247
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1247
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
  • hexadecanoic acid
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    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
    DB03796 drugbank
    CHEBI:15756 chebi
    LMFA01010001 lipidmaps
    FAT rcsb_pdb
    PLM rcsb_pdb
    CHEMBL82293 chembl
    20549353 surechembl
    6177 surechembl
    135369651 pubchem
    985 pubchem
    2V16EO95H1 fdasrs
    1055 gtopdb
    PD007233 probes_and_drugs
    YEFWEM CCDC
    16189 brenda
    180140 brenda
    180141 brenda
    30151 brenda
    4529 brenda
    45639 brenda
    517 brenda
    535 brenda
    64992 brenda
    97710 brenda
    97712 brenda
    HMDB0000220 hmdb
    Molport-001-780-241 molport
    50152850 bindingdb
    The data in this table is sourced from UniChem at EBI.