Dataset

SitosterolBeta 400MHz CDCl3 NMR data.cosy

NMR data for Beta-Sitosterol Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC as raw NMR data in JEOL format, and jdx files. (2018-03-26)

https://doi.org/10.7910/DVN/BZYA8H, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES CC[C@@H](CC[C@H](C)C1CCC2C3CC=C4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C
InChI Key KZJWDPNRJALLNS-UIKPJUSWSA-N
Molecular Formula C29H50O
Exact Mass 414.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s215.d1166
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1166
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • (3S,10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 correlation spectroscopy
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    SCHEMBL13324316 SureChEMBL
    25201437 PubChem
    The data in this table is sourced from UniChem at EBI.