Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H6O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3,9H,4H2
SMILES O=C1COc2c1c(O)ccc2
InChI Key ILIRETRCSDBASX-UHFFFAOYSA-N
Exact Mass 150.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:34:44.642332
MetadataModified 2024-09-23T09:26:48.785155
MetadataPublished 2024-08-30
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-V4169(2-7)

date : 20240319

starting time : 19.17 h

instrument : spect

label : SG-3609

id : 302086

Solvent : DMSO

Data-Source Molecule ID Data-Source
SCHEMBL1137861 SureChEMBL
17390614 PubChem: Thomson Pharma
11949510 PubChem
J2.696.324I Nikkaji
ZINC000036520054 ZINC
The data in this table is sourced from UniChem at EBI.