Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
SMILES O1CCOCCOCCOCCOCCOCC1
InChI Key XEZNGIUYQVAUSS-UHFFFAOYSA-N
Exact Mass 264.315 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XEZNGIUYQVAUSS-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/XEZNGIUYQVAUSS-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:20:04.184611
MetadataModified 2024-09-23T09:25:43.484041
MetadataPublished 2024-08-06
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hsqcedetgpsp.3

number of scans : 2 scans

Title : GH_17455-13-9_CDCl3

Date : 20240726

Starting time : 4.41 h

instrument : AVIII300

label : GEH-64

id : 119780

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CHEMBL155204 ChEMBL
32397 ChEBI
476760 eMolecules
HOXOCD CCDC
50530238 BindingDB
DTXSID7058626 EPA CompTox Dashboard
ZINC000003861356 ZINC
CB4445218 ChemicalBook
28557 PubChem
63J177NC5B FDA SRS
14823862 PubChem: Thomson Pharma
134316-24-8 ACToR
17455-13-9 ACToR
O4B PDBe
SCHEMBL1119 SureChEMBL
HMDB0244804 Human Metabolome Database
MCULE-8785791645 Mcule
J49.431C Nikkaji
The data in this table is sourced from UniChem at EBI.