Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3
SMILES O=C(N1CCNCC1)OC(C)(C)C
InChI Key CWXPZXBSDSIRCS-UHFFFAOYSA-N
Molecular Formula C9H18N2O2
Exact Mass 186.251 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CWXPZXBSDSIRCS-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/CWXPZXBSDSIRCS-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:30:29.995008
MetadataModified 2025-02-05T14:33:31.170908
MetadataPublished 2025-01-30
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-1277

date : 20240719

starting time : 19.58 h

instrument : spect

label : SGV-3451

id : 119454

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
J393.816F Nikkaji
CB9806113 ChemicalBook
HY-30105 MedChemExpress
LBC2X3S28C FDA SRS
DTXSID30205884 EPA CompTox Dashboard
ZINC000000152447 ZINC
CB1268276 ChemicalBook
CB8268275 ChemicalBook
CB5268274 ChemicalBook
483605 eMolecules
143238-38-4 ACToR
57260-71-6 ACToR
SCHEMBL8286 SureChEMBL
16118566 PubChem: Thomson Pharma
20037378 NMRShiftDB
143452 PubChem
MCULE-1715575648 Mcule
The data in this table is sourced from UniChem at EBI.