Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.roesy

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 Info

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.d954
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D954
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:53:37.521206
MetadataModified 2024-09-23T09:36:18.542152
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique rotating frame Overhauser effect 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 : roesy_pfg_phase_

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
15939 ChEBI
12014953 PubChem: Drugs of the Future
CHEMBL441687 ChEMBL
30316177 eMolecules
6718806 eMolecules
60028429 NMRShiftDB
GLYCYRRHIZIN DailyMed
GLYCYRRHIZIN clinicaltrials
GLYCYRRHIZIC ACID clinicaltrials
4688 Guide to Pharmacology
J1.238F Nikkaji
50185127 BindingDB
1325 DrugCentral
DTXSID8047006 EPA CompTox Dashboard
GLYCYRRHIZINATE DIPOTASSIUM clinicaltrials
GLYCYRRHIZIC ACID rxnorm
GLYCYRRHETINIC ACID rxnorm
DIPOTASSIUM GLYCYRRHIZINATE clinicaltrials
DIPOTASSIUM GLYCYRRHIZATE clinicaltrials
HY-N0184 MedChemExpress
4646 Brenda
15365 Brenda
45060 Brenda
DB13751 DrugBank
MTBLC15939 Metabolights
7205 Brenda
5309 Brenda
ZINC000096015174 ZINC
14767124 PubChem: Thomson Pharma
14982 PubChem
PD014506 ProbesDrugs
179224 Brenda
6FO62043WK FDA SRS
139014-59-8 ACToR
Glycyrrhizic-acid Selleck
14889369 PubChem: Thomson Pharma
MolPort-006-113-280 MolPort
SCHEMBL17684 SureChEMBL
The data in this table is sourced from UniChem at EBI.