Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
SMILES CCOC(=O)c1ccccc1C
InChI Key SOUAXOGPALPTTC-UHFFFAOYSA-N
Exact Mass 164.201 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:25:23.241871
MetadataModified 2024-09-23T09:26:03.953785
MetadataPublished 2024-08-07
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 298.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : GH_87-24-1_CDCl3_full

Date : 20240620

Start time : 3.20 h

Instrument : AVIII300

Label : GEH-24

ID : 118076

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
87-24-1 ACToR
SCHEMBL1569293 SureChEMBL
87223903 PubChem: Thomson Pharma
66598 PubChem
CB4293190 ChemicalBook
CHEMBL1882976 ChEMBL
492155 eMolecules
J47.822I Nikkaji
MCULE-7559082034 Mcule
384Q41M534 FDA SRS
20200064 NMRShiftDB
MolPort-001-791-906 MolPort
ZINC000000391964 ZINC
DTXSID4040711 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.