Dataset

Stigmasterol 900MHz 400MHz CDCl3 NMR data.1d

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.d1027
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1027
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,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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width :

    number of data points : 104858 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    56310573 PubChem: Drugs of the Future
    C05442 KEGG Ligand
    CHEMBL400247 ChEMBL
    28824 ChEBI
    LMST01040123 LipidMaps
    J348.308H Nikkaji
    MEYSEO CCDC
    50376364 BindingDB
    HY-N0131 MedChemExpress
    STIGMASTEROL rxnorm
    J4.635C Nikkaji
    ZINC000004096712 ZINC
    SCHEMBL23999 SureChEMBL
    CB4333449 ChemicalBook
    MTBLC28824 Metabolights
    69551 Brenda
    2584 Brenda
    HMDB0000937 Human Metabolome Database
    28824 Rhea
    5280794 PubChem
    60018452 NMRShiftDB
    PD017693 ProbesDrugs
    16576215 PubChem: Thomson Pharma
    Stigmasterol(Stigmasterin) Selleck
    16015575 PubChem: Thomson Pharma
    99WUK5D0Y8 FDA SRS
    512178 eMolecules
    The data in this table is sourced from UniChem at EBI.