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/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
SMILES CSc1ccccc1B(O)O
InChI Key QXBWTYBCNFKURT-UHFFFAOYSA-N
Exact Mass 168.021 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:19:40.436890
MetadataModified 2024-09-23T09:25:40.576815
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_168618-42-6_CDCl3

date : 20240710

starting time : 20.19 h

instrument : AVIII300

label : GEH-43

id : 118680

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
2773543 PubChem
103022599 PubChem: Thomson Pharma
168618-42-6 ACToR
ZINC000169743387 ZINC
CB7116432 ChemicalBook
CHEMBL352894 ChEMBL
516830 eMolecules
DTXSID30378542 EPA CompTox Dashboard
J1.281.213B Nikkaji
MolPort-000-139-853 MolPort
20209525 NMRShiftDB
SCHEMBL24389 SureChEMBL
MCULE-9344913922 Mcule
The data in this table is sourced from UniChem at EBI.