Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)44(34-58)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)54(43)60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60/h1-32H
SMILES N#Cc1c(n2c3ccccc3c3c2cccc3)c(n2c3ccccc3c3c2cccc3)c(c(c1n1c2ccccc2c2c1cccc2)C#N)n1c2ccccc2c2c1cccc2
InChI Key PRWATGACIORDEL-UHFFFAOYSA-N
Exact Mass 788.893 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PRWATGACIORDEL-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/PRWATGACIORDEL-UHFFFAOYSA-N/CHMO0000601
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:48:54.932235
MetadataModified 2024-09-23T09:25:02.162881
MetadataPublished 2024-05-29
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : FAS-R21-Vollcharakt

date : 20240415

starting time : 18.22 h

instrument : spect

label : FAS-97

id : 297784

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL16175920 SureChEMBL
CB82655585 ChemicalBook
102198498 PubChem
YUGDOV CCDC
J3.172.993I Nikkaji
The data in this table is sourced from UniChem at EBI.