Dataset

SitosterolBeta 400MHz CDCl3 NMR data.1d

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 Info

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.d1170
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1170
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:02:37.391666
MetadataModified 2024-09-23T09:37:06.481403
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 4096 scans

nuclear magnetic resonance pulse sequence : carbon.jxp

Spectral Width : 314.0070760448474

number of data points : 32768 points

relaxation time measurement : 2 seconds

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