Dataset

Lupeol 900MHz 400MHz CDCl3 NMR data.1d

NMR data for Lupeol Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC acquired at 400MHz in CDCl3, as well as 1D:1H, 2D: COSY acquired at 900MHz (2019-04-24)

https://doi.org/10.7910/DVN/M8QR20, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
SMILES C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key MQYXUWHLBZFQQO-QGTGJCAVSA-N
Molecular Formula C30H50O
Exact Mass 426.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s186.d807
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D807
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
  • (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
    • Field Value
    Measurement Technique 1d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : Unknown

    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 : 52430 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    16245752 PubChem: Thomson Pharma
    259846 PubChem
    70127541 NMRShiftDB
    14929756 PubChem: Thomson Pharma
    O268W13H3O FDA SRS
    SCHEMBL148518 SureChEMBL
    545-47-1 ACToR
    PD011657 ProbesDrugs
    10141789 eMolecules
    DB12622 DrugBank
    CB3429132 ChemicalBook
    6570 Rhea
    3130 Brenda
    ZINC000004081455 ZINC
    JOLBIW CCDC
    LMPR0106130001 LipidMaps
    HY-N0790 MedChemExpress
    50377927 BindingDB
    J6.423H Nikkaji
    MTBLC6570 Metabolights
    6570 ChEBI
    CHEMBL289191 ChEMBL
    C08628 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.