Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3
SMILES Cc1ccc(cc1)c1ccc(cc1)C
InChI Key RZTDESRVPFKCBH-UHFFFAOYSA-N
Exact Mass 182.261 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RZTDESRVPFKCBH-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/RZTDESRVPFKCBH-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-08-16

starting time : 11:22:20 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-25540

id : 355818

Solvent : CDCl3

temperature : 298.025577934978 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
30096642 NMRShiftDB
BTOLYL CCDC
SCHEMBL197731 SureChEMBL
J47.064C Nikkaji
MCULE-7991072133 Mcule
11941 PubChem
5J314QOJ2V FDA SRS
613-33-2 ACToR
536991 eMolecules
14748390 PubChem: Thomson Pharma
ZINC000008444949 ZINC
DTXSID30210195 EPA CompTox Dashboard
CB8699222 ChemicalBook
The data in this table is sourced from UniChem at EBI.