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/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H
SMILES O=c1cccccc1
InChI Key QVWDCTQRORVHHT-UHFFFAOYSA-N
Exact Mass 106.122 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QVWDCTQRORVHHT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QVWDCTQRORVHHT-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:19:41.447292
MetadataModified 2024-09-23T09:20:48.581749
MetadataPublished 2024-02-12
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : SVS-3710

Date : 20240207

Start time : 22.47 h

Instrument : spect

Label : CCP-3540

ID : 294453

Solvent : chloroform-D1 (CDCl3)

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 256

Title : SVS-CCP-3710

Date : 20240209

Start time : 4.28 h

Instrument : spect

Label : CCP-3540

ID : 294453

Solvent : DMSO

Data-Source Molecule ID Data-Source
492126 eMolecules
CB8724528 ChemicalBook
14769279 PubChem: Thomson Pharma
SCHEMBL316824 SureChEMBL
539-80-0 ACToR
PD158365 ProbesDrugs
32500 Brenda
95275 Brenda
DTXSID60202169 EPA CompTox Dashboard
ZINC000002034873 ZINC
TROPON CCDC
MCULE-5628531135 Mcule
CO48X7SUFH FDA SRS
J99.871K Nikkaji
10015920 NMRShiftDB
10881 PubChem
The data in this table is sourced from UniChem at EBI.