Dataset

492-62-6.hmbc

492-62-6

Chemical Info

molecular Image
InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
SMILES OCC1OC(O)C(O)C(O)C1O
InChI Key WQZGKKKJIJFFOK-UHFFFAOYSA-N
Molecular Formula C6H12O6
Exact Mass 180.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s58.d253
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D253
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:39:16.755917
MetadataModified 2025-02-03T16:11:37.053147
MetadataPublished 2022-10-28 13:30:58
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : 1H , 13C

NMR spectrum by dimensionality : 2

NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003

Temperature : 298 K

irradiation frequency : 600.2 MHz , 150.92041 MHz

magnetic field strength : 14.096654402599738 Tesla

number of scans : 32 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : 10.0126418857219 , 150

number of data points : [1024, 256] points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
PD055411 ProbesDrugs
80004717 NMRShiftDB
SCHEMBL34307 SureChEMBL
492-61-5 ACToR
579-36-2 ACToR
59-23-4 ACToR
26566-61-0 ACToR
39392-62-6 ACToR
2280-44-6 ACToR
50-99-7 ACToR
26655-34-5 ACToR
3458-28-4 ACToR
10030-80-5 ACToR
39392-65-9 ACToR
10257-28-0 ACToR
14772730 PubChem: Thomson Pharma
206 PubChem
901748 eMolecules
MCULE-3577973754 Mcule
44225 Brenda
169985 Brenda
17663 Brenda
20942 Brenda
SCHEMBL20094856 SureChEMBL
16531 Brenda
167473 ChEBI
ADGALA CCDC
HMDB0250761 Human Metabolome Database
J1.257.525D Nikkaji
172499 Brenda
C00738 KEGG Ligand
The data in this table is sourced from UniChem at EBI.