Dataset

Glycyrrhetinic acid:Enoxolone 900_400MHz DMSOd6 NMR data.1d

NMR data for glycyrrhetinic acid (Enoxolone) in DMSO-d6. The dataset contains the 1D 1H and 13C, as well as 2D COSY, HSQC, HMBC acquired at 900MHz (Bruker Avance spectrometer, equipped with cryoprobe 5 mm CPTCI); in addition, 1D: 1H and 13C acquired at 400 MHz (Jeol Spectrometer, equipped with Royal probe) are provided. (2019-04-24)

https://doi.org/10.7910/DVN/DONK0D, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23?,26+,27-,28-,29-,30+/m0/s1
SMILES CC1(C)[C@@H](O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12
InChI Key MPDGHEJMBKOTSU-QKGDNMKNSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s209.d1093
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1093
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
  • nfdi4chem-mol2434 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4000 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
    No additional information available for this Dataset.