Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\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/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/KWYHDKDOAIKMQN-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:13:34.049632
MetadataModified 2024-09-23T09:22:39.100107
MetadataPublished 2024-04-15
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-1004

date : 20240410

starting time : 2.36 h

instrument : spect

label : CCP-965

id : 138201

Solvent : chloroform-D1 (CDCl3)

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