Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C7H9ClN2/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,9-10H2,1H3
SMILES Cc1cc(N)c(c(c1)Cl)N
InChI Key UPFHQANNMQQOJI-UHFFFAOYSA-N
Exact Mass 156.613 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UPFHQANNMQQOJI-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/UPFHQANNMQQOJI-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:30:49.637656
MetadataModified 2024-09-23T09:26:21.865236
MetadataPublished 2024-08-15
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-V4085 (17-60)

date : 20240126

starting time : 4.17 h

instrument : spect

label : SG-3492

id : 291369

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MolPort-026-973-516 MolPort
SCHEMBL5505433 SureChEMBL
ZINC000059684263 ZINC
23131917 PubChem
31262487 eMolecules
The data in this table is sourced from UniChem at EBI.