Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.2d

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.d950
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D950
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:53:34.803808
MetadataModified 2024-09-23T09:36:17.673209
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : roesy_pfg_phase_

Spectral Width : [12.007306075995647, 9.60068320316041]

number of data points : 1024 points

relaxation time measurement : 1.5 seconds

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