Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
SMILES [O-]C(=O)C.CCCC[N+](CCCC)(CCCC)CCCC
InChI Key MCZDHTKJGDCTAE-UHFFFAOYSA-M
Exact Mass 301.508 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MCZDHTKJGDCTAE-UHFFFAOYSA-M/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/MCZDHTKJGDCTAE-UHFFFAOYSA-M/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:31:37.616799
MetadataModified 2024-09-23T09:26:26.384719
MetadataPublished 2024-08-19
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-3763

date : 20240817

starting time : 16.06 h

instrument : spect

label : CCP-3582

id : 321768

Solvent : DMSO

Data-Source Molecule ID Data-Source
CHEMBL1079205 ChEMBL
498788 eMolecules
CB5237001 ChemicalBook
DTXSID8065111 EPA CompTox Dashboard
163565 Brenda
82707 PubChem
10534-59-5 ACToR
14776178 PubChem: Thomson Pharma
SCHEMBL36122 SureChEMBL
The data in this table is sourced from UniChem at EBI.