Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
SMILES	O=C(n1cccc1)OC(C)(C)C
InChI Key	IZPYBIJFRFWRPR-UHFFFAOYSA-N
Exact Mass	167.205 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IZPYBIJFRFWRPR-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/IZPYBIJFRFWRPR-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:33:03.914967
MetadataModified	2024-09-23T09:26:23.586637
MetadataPublished	2024-08-26

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : FAS-N-Boc-Pyrrol Date : 20240805 Start time : 19.42 h Instrument : spect Label : CCP-3587 ID : 322572 Solvent : DMSO

Data-Source Molecule ID	Data-Source
16081317	PubChem: Thomson Pharma
5176-27-2	ACToR
SCHEMBL421871	SureChEMBL
507147	eMolecules
20037383	NMRShiftDB
643494	PubChem
J392.609E	Nikkaji
DTXSID30349196	EPA CompTox Dashboard
ZINC000000396082	ZINC
MolPort-003-932-591	MolPort
CB4315199	ChemicalBook
The data in this table is sourced from UniChem at EBI.