Dataset

D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]

NMR data of D-limonene 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 SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/2UEA9M, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
SMILES C=C(C)C1CC=C(C)CC1
InChI Key XMGQYMWWDOXHJM-UHFFFAOYSA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s200.d975
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D975
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
  • 1-methyl-4-prop-1-en-2-ylcyclohexene
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

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

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

    Spectral Width : [18.74521883806515, 170.1050644511075]

    number of data points : 1024 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    MTBLC15384 Metabolights
    HMDB0032473 Human Metabolome Database
    9366 Brenda
    SCHEMBL8829 SureChEMBL
    10008727 NMRShiftDB
    65996-98-7 ACToR
    5989-54-8 ACToR
    26123-39-7 ACToR
    138-86-3 ACToR
    PD001977 ProbesDrugs
    5989-27-5 ACToR
    15146675 PubChem: Thomson Pharma
    6876-12-6 ACToR
    498518 eMolecules
    CHEMBL15799 ChEMBL
    C06078 KEGG Ligand
    15384 ChEBI
    22311 PubChem
    AHEXES CCDC
    J2.532A Nikkaji
    DTXSID2029612 EPA CompTox Dashboard
    MCULE-2462317444 Mcule
    9MC3I34447 FDA SRS
    LIMONENE, ()- rxnorm
    The data in this table is sourced from UniChem at EBI.