Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.hmbc

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.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s198.d947
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D947
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:53:26.403972
MetadataModified	2024-09-23T09:36:17.955089
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO-D6 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 : hmbc.jxp Spectral Width : number of data points : points relaxation time measurement : seconds

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