Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.

NMR data of Glycyrrhizin in DMSO d6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 900MHz (Bruker Avance 900MHz spectrometer, with cryoprobe 5mm CPTCI); in addition the datasets contains 1D 1H and 13C as well as 2D COSY data at 400 MHz (Jeol spectrometer equipped with a Royal Probe). (2019-04-18)

https://doi.org/10.7910/DVN/2FOTDV, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
SMILES CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
InChI Key LPLVUJXQOOQHMX-QWBHMCJMSA-N
Molecular Formula C42H62O16
Exact Mass 822.900 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s198.d941
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D941
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
  • (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : DMSO-D6

    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 : proton.jxp

    Spectral Width :

    number of data points : 52430 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    15365 Brenda
    45060 Brenda
    ZINC000096015174 ZINC
    MTBLC15939 Metabolights
    5309 Brenda
    DB13751 DrugBank
    7205 Brenda
    4646 Brenda
    SCHEMBL17684 SureChEMBL
    14982 PubChem
    60028429 NMRShiftDB
    179224 Brenda
    14889369 PubChem: Thomson Pharma
    6FO62043WK FDA SRS
    139014-59-8 ACToR
    Glycyrrhizic-acid Selleck
    14767124 PubChem: Thomson Pharma
    PD014506 ProbesDrugs
    30316177 eMolecules
    6718806 eMolecules
    15939 ChEBI
    CHEMBL441687 ChEMBL
    12014953 PubChem: Drugs of the Future
    GLYCYRRHIZIC ACID rxnorm
    1325 DrugCentral
    DTXSID8047006 EPA CompTox Dashboard
    DIPOTASSIUM GLYCYRRHIZINATE clinicaltrials
    DIPOTASSIUM GLYCYRRHIZATE clinicaltrials
    GLYCYRRHIZINATE DIPOTASSIUM clinicaltrials
    GLYCYRRHIZIN clinicaltrials
    GLYCYRRHIZIC ACID clinicaltrials
    HY-N0184 MedChemExpress
    GLYCYRRHETINIC ACID rxnorm
    GLYCYRRHIZIN DailyMed
    50185127 BindingDB
    J1.238F Nikkaji
    4688 Guide to Pharmacology
    The data in this table is sourced from UniChem at EBI.