Dataset

Stigmasterol 900MHz 400MHz CDCl3 NMR data[3_Stigmasterol_STIG02_13CdeptQ]

NMR data for Stigmasterol Contains: 1D: 1H,13C acquired at 400 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 900MHz in CDCl3. (2019-04-19)

https://doi.org/10.7910/DVN/LKPJF5, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI Key HCXVJBMSMIARIN-PHZDYDNGSA-N
Molecular Formula C29H48O
Exact Mass 412.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s204.d1019
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1019
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
  • (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • Field Value
    Measurement Technique distortionless enhancement with polarization transfer
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z44910/0010

    Temperature : 298 K

    magnetic field strength : 21.135170470563406 Tesla

    number of scans : 4000 scans

    nuclear magnetic resonance pulse sequence : deptqgpsp

    Spectral Width : 200.818486898595

    number of data points : 90902 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:28824 chebi
    LMST01040123 lipidmaps
    CHEMBL400247 chembl
    23999 surechembl
    5280794 pubchem
    99WUK5D0Y8 fdasrs
    PD017693 probes_and_drugs
    MEYSEO CCDC
    192301 brenda
    2584 brenda
    44832 brenda
    69551 brenda
    HMDB0000937 hmdb
    50866841 bindingdb
    50866845 bindingdb
    50870706 bindingdb
    51170734 bindingdb
    Molport-004-956-055 molport
    The data in this table is sourced from UniChem at EBI.