Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1ccc(c(c1)OC)OC
InChI Key NUAIPKMBWNVQIM-UHFFFAOYSA-N
Exact Mass 259.097 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:30:22.401158
MetadataModified 2024-09-23T09:26:19.673727
MetadataPublished 2024-08-15
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-V4096(10-18)

date : 20240131

starting time : 20.16 h

instrument : spect

label : SG-3504

id : 292492

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
DTXSID50296951 EPA CompTox Dashboard
ZINC000001703889 ZINC
J503.058G Nikkaji
MCULE-2171995209 Mcule
CB8366861 ChemicalBook
270423 PubChem
SCHEMBL426444 SureChEMBL
1835-02-5 ACToR
16193590 PubChem: Thomson Pharma
838311 eMolecules
The data in this table is sourced from UniChem at EBI.