Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.hsqc

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

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

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.hsqcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s198.d949
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D949
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:53:32.163829
MetadataModified	2024-09-23T09:36:18.284009
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : hsqcetgpsisp2 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.