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/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3
SMILES COc1cc(CC#N)cc(c1)OC
InChI Key UUNRWZQWCNTSCV-UHFFFAOYSA-N
Exact Mass 177.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UUNRWZQWCNTSCV-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/UUNRWZQWCNTSCV-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:06:19.276641
MetadataModified 2024-09-23T09:22:23.446480
MetadataPublished 2024-02-26
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SVS-CCP-2493

date : 20240224

starting time : 6.36 h

instrument : spect

label : CCP-2385

id : 170301

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
13388-75-5 ACToR
16472367 PubChem: Thomson Pharma
523814 eMolecules
ZINC000000400318 ZINC
DTXSID50158409 EPA CompTox Dashboard
CB2372596 ChemicalBook
139445 PubChem
J1.521.570D Nikkaji
SCHEMBL1046247 SureChEMBL
MCULE-5280699028 Mcule
The data in this table is sourced from UniChem at EBI.