Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
SMILES C#Cc1ccc(cc1)C(C)(C)C
InChI Key ZSYQVVKVKBVHIL-UHFFFAOYSA-N
Exact Mass 158.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:13:47.828762
MetadataModified 2024-09-23T09:25:30.624538
MetadataPublished 2024-07-16
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hsqcedetgpsp.3

number of scans : 2 scans

title : GH_772-38-3_CDCl3_3

date : 20240701

starting time : 23.04 h

instrument : AVIII300

label : GEH-53

id : 118704

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
772-38-3 ACToR
523960 eMolecules
16032473 PubChem: Thomson Pharma
ZINC000002556435 ZINC
DTXSID80373825 EPA CompTox Dashboard
CB8397504 ChemicalBook
MolPort-000-152-598 MolPort
SCHEMBL165547 SureChEMBL
2757302 PubChem
J1.104.788B Nikkaji
The data in this table is sourced from UniChem at EBI.