Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
SMILES COC(=O)CCC(=O)OC
InChI Key MUXOBHXGJLMRAB-UHFFFAOYSA-N
Exact Mass 146.141 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0001148
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:20:50.690570
MetadataModified 2024-09-23T09:25:47.886977
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hmbcetgpl3nd

number of scans : 4 scans

Title : GH_106-65-0_CDCl3

Date : 20240727

Starting time : 0.11 h

instrument : AVIII300

label : GEH-77

id : 119868

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
15165145 PubChem: Thomson Pharma
914I2127JR FDA SRS
106-65-0 ACToR
7820 PubChem
10016853 NMRShiftDB
MCULE-1133524094 Mcule
SCHEMBL10213 SureChEMBL
J3.244A Nikkaji
CB9230712 ChemicalBook
9HB PDBe
166888 Brenda
HMDB0033837 Human Metabolome Database
16569 Brenda
15847 Brenda
ZINC000001683870 ZINC
VEBYEG CCDC
DIMETHYL SUCCINATE rxnorm
165393 ChEBI
DTXSID5025152 EPA CompTox Dashboard
478821 eMolecules
CHEMBL556489 ChEMBL
The data in this table is sourced from UniChem at EBI.