Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C18H14Br2O4/c19-11-1-3-15-13(9-11)14-10-12(20)2-4-16(14)18(23-7-8-24-18)17(15)21-5-6-22-17/h1-4,9-10H,5-8H2
SMILES Brc1ccc2c(-c3cc(Br)ccc3C3(C42OCCO4)OCCO3)c1
InChI Key XVBBILNJUIHVRO-UHFFFAOYSA-N
Molecular Formula C18H14Br2O4
Exact Mass 454.109 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XVBBILNJUIHVRO-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/XVBBILNJUIHVRO-UHFFFAOYSA-N/CHMO0000601
Version
Author Jason Hofmann
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:46:06.086100
MetadataModified 2025-01-29T16:38:35.366451
MetadataPublished 2024-11-25
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hmbcgplpndqf

number of scans : 4 scans

Title : Sep02-2024

Date : 20240902

Starting time : 23.18 h

instrument : Avance NEO

label : JSH-29

id : 122543

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
118119424 PubChem
SCHEMBL16769421 SureChEMBL
The data in this table is sourced from UniChem at EBI.