Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data[GlycyrrhizinNH4_gCOSY.jdx]

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.d944
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D944
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
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 correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    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
    DB13751 drugbank
    CHEBI:15939 chebi
    CHEMBL441687 chembl
    17684 surechembl
    14982 pubchem
    6FO62043WK fdasrs
    PD014506 probes_and_drugs
    15365 brenda
    179224 brenda
    45060 brenda
    4646 brenda
    5309 brenda
    7205 brenda
    50852766 bindingdb
    50911334 bindingdb
    50911337 bindingdb
    51034173 bindingdb
    51036276 bindingdb
    51036279 bindingdb
    51036280 bindingdb
    51036281 bindingdb
    51038683 bindingdb
    51038684 bindingdb
    51038685 bindingdb
    51039165 bindingdb
    51180519 bindingdb
    51180524 bindingdb
    51180789 bindingdb
    51180790 bindingdb
    51180791 bindingdb
    51336634 bindingdb
    51336737 bindingdb
    51423322 bindingdb
    Molport-006-113-280 molport
    1325 drugcentral
    The data in this table is sourced from UniChem at EBI.