Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2
SMILES NCCN(CCN)CCN
InChI Key MBYLVOKEDDQJDY-UHFFFAOYSA-N
Exact Mass 146.234 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MBYLVOKEDDQJDY-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/MBYLVOKEDDQJDY-UHFFFAOYSA-N/CHMO0000601
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-24
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
date : 2025-05-15

starting time : 13:34:56 UTC

creator : Fabian Schönle

label : CCP-3699

id : 368237

Solvent : CDCl3

temperature : 297.9949768176 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
30631 ChEBI
CHEMBL19823 ChEMBL
DTXSID4063296 EPA CompTox Dashboard
MCULE-3714753420 Mcule
3GY3QSG6H5 FDA SRS
J25.779F Nikkaji
HMDB0259274 Human Metabolome Database
77731 PubChem
15297407 PubChem: Thomson Pharma
4097-89-6 ACToR
489796 eMolecules
CB0235693 ChemicalBook
ZINC000005828664 ZINC
103705 Brenda
50320 Brenda
50319 Brenda
20208022 NMRShiftDB
SCHEMBL33394 SureChEMBL
The data in this table is sourced from UniChem at EBI.