Dataset

Glycyrrhizin 900MHz 400MHz DMSOd6 NMR data.dept

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.d942
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D942
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:53:14.312349
MetadataModified 2024-05-15T09:36:26.609660
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : 13C

NMR spectrum by dimensionality : 1

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : deptqgpsp

Spectral Width :

number of data points : 131072 points

relaxation time measurement : seconds