Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H9NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h3-5H,1-2H3
SMILES COC(=O)c1ccc(cn1)C(=O)OC
InChI Key TUGSJNQAIMFEDY-UHFFFAOYSA-N
Molecular Formula C9H9NO4
Exact Mass 195.172 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/TUGSJNQAIMFEDY-UHFFFAOYSA-N/NMR/1H/CDCl3/300
License URL
Source https://www.chemotion-repository.net/inchikey/TUGSJNQAIMFEDY-UHFFFAOYSA-N/NMR/1H/CDCl3/300
Version
Author Joshua Kramer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:44:15.030148
MetadataModified 2024-09-07T13:02:38.405605
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID50284116 EPA CompTox Dashboard
ZINC000000076763 ZINC
29100 Brenda
CB1767704 ChemicalBook
SCHEMBL69747 SureChEMBL
MCULE-3897718353 Mcule
J117.524F Nikkaji
234911 PubChem
16082017 PubChem: Thomson Pharma
881-86-7 ACToR
CHEMBL1412582 ChEMBL
518929 eMolecules
The data in this table is sourced from UniChem at EBI.