Dataset

Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HMBC_400MHz_Jeol.jdf]

NMR data of caffeic acid 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/4U11FG, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
SMILES O=C(O)/C=C/C1=CC(O)=C(O)C=C1
InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N
Molecular Formula C9H8O4
Exact Mass 180.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s189.d848
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D848
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
  • (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
    • 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 : hmbc_pfg.jxp

    Spectral Width : [13.761894815973884, 250.19477286470737]

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    426 Brenda
    12329 Brenda
    12328 Brenda
    109669 Brenda
    11723 Brenda
    202162 Brenda
    CB6281061 ChemicalBook
    MTBLC16433 Metabolights
    10495 Brenda
    1276 Brenda
    MCULE-7843599914 Mcule
    20039649 NMRShiftDB
    PD000777 ProbesDrugs
    U2S3A33KVM FDA SRS
    501-16-6 ACToR
    15171314 PubChem: Thomson Pharma
    SCHEMBL23358 SureChEMBL
    Caffeic-acid Selleck
    71693-97-5 ACToR
    476446 eMolecules
    DB01880 DrugBank
    C01481 KEGG Ligand
    22395875 PubChem: Drugs of the Future
    CHEMBL145 ChEMBL
    C01197 KEGG Ligand
    16433 ChEBI
    DHC PDBe
    CAFFEIC ACID DailyMed
    CAFFEIC ACID rxnorm
    CB2281063 ChemicalBook
    CAFFEIC ACID clinicaltrials
    HY-N0172 MedChemExpress
    FESNOG CCDC
    ZINC000000058172 ZINC
    5155 Guide to Pharmacology
    J309.143K Nikkaji
    J1.524E Nikkaji
    HMDB0001964 Human Metabolome Database
    LSM-43168 LINCS
    689043 PubChem
    166229 Brenda
    4375 BindingDB
    The data in this table is sourced from UniChem at EBI.