Dataset

heteronuclear single quantum coherence (HSQC)

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

Chemical Info

molecular Image
InChI InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
SMILES CN(CCN(C)C)C
InChI Key KWYHDKDOAIKMQN-UHFFFAOYSA-N
Exact Mass 116.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KWYHDKDOAIKMQN-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/KWYHDKDOAIKMQN-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:13:37.486970
MetadataModified 2024-09-23T09:22:41.002316
MetadataPublished 2024-04-15
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : CCP-1004

date : 20240410

starting time : 2.07 h

instrument : spect

label : CCP-965

id : 138201

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
14891455 PubChem: Thomson Pharma
8037 PubChem
K90JUB7941 FDA SRS
110-18-9 ACToR
CHEMBL3181913 ChEMBL
HMDB0258800 Human Metabolome Database
10016946 NMRShiftDB
MCULE-1720617857 Mcule
SCHEMBL15334 SureChEMBL
9U3 PDBe
J34.745K Nikkaji
83257 Brenda
19051 Brenda
DTXSID5026122 EPA CompTox Dashboard
TAMWOX CCDC
ZINC000019230126 ZINC
32850 ChEBI
505761 eMolecules
The data in this table is sourced from UniChem at EBI.