Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2
SMILES NNS(=O)(=O)c1ccccc1
InChI Key VJRITMATACIYAF-UHFFFAOYSA-N
Exact Mass 172.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VJRITMATACIYAF-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/VJRITMATACIYAF-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:51:15.196198
MetadataModified 2024-09-23T09:20:59.405531
MetadataPublished 2023-11-07
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-3659

date : 20231103

starting time : 22.36 h

instrument : spect

label : CCP-3488

id : 281626

Solvent : DMSO

Data-Source Molecule ID Data-Source
MCULE-2463772974 Mcule
65723 PubChem
SEGLAR CCDC
WM3 PDBe
J145.957K Nikkaji
ZINC000000154607 ZINC
DTXSID0052548 EPA CompTox Dashboard
CB4711849 ChemicalBook
14843171 PubChem: Thomson Pharma
80-17-1 ACToR
479990 eMolecules
SCHEMBL1109 SureChEMBL
AC8C87U2TA FDA SRS
The data in this table is sourced from UniChem at EBI.