Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H5NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-4H,(H,9,10,11);/q;+1/p-1
SMILES O=C1[N-]C(=O)c2c1cccc2.[K+]
InChI Key FYRHIOVKTDQVFC-UHFFFAOYSA-M
Exact Mass 185.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0001148
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:57:23.459301
MetadataModified 2024-09-23T09:25:17.858924
MetadataPublished 2024-07-01
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3707 DMSO

date : 20240608

starting time : 22.35 h

instrument : spect

label : JAL-45

id : 118089

Solvent : DMSO

Data-Source Molecule ID Data-Source
23691984 PubChem
J62.971E Nikkaji
CHEMBL3183390 ChEMBL
SCHEMBL9230 SureChEMBL
MolPort-001-783-283 MolPort
MolPort-039-062-962 MolPort
X6KKA27DIL FDA SRS
DTXSID5027358 EPA CompTox Dashboard
139054945 PubChem
CB9265842 ChemicalBook
29781461 eMolecules
1074-82-4 ACToR
484211 eMolecules
16008481 PubChem: Thomson Pharma
3356745 PubChem
15219749 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.