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/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7,13H,8H2,1-2H3
SMILES OCc1ccc2c(c1)C=CC(O2)(C)C
InChI Key QNBPDVUHGIPLIS-UHFFFAOYSA-N
Molecular Formula C12H14O2
Exact Mass 190.238 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QNBPDVUHGIPLIS-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QNBPDVUHGIPLIS-UHFFFAOYSA-N/CHMO0000595
Version
Author Nicole Volz
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:18:47.697561
MetadataModified 2024-09-08T02:18:47.697568
MetadataPublished 2024-02-07
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000015119475 ZINC
DTXSID40561665 EPA CompTox Dashboard
J1.702.968A Nikkaji
70007747 NMRShiftDB
14558470 PubChem
85156313 PubChem: Thomson Pharma
SCHEMBL9033640 SureChEMBL
CHEMBL503271 ChEMBL
The data in this table is sourced from UniChem at EBI.