Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
SMILES	c1ccc2c(c1)Oc1c(N2)cccc1
InChI Key	TZMSYXZUNZXBOL-UHFFFAOYSA-N
Exact Mass	183.206 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/TZMSYXZUNZXBOL-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/TZMSYXZUNZXBOL-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:58:18.080144
MetadataModified	2024-09-23T09:25:22.251282
MetadataPublished	2024-07-01

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-104-Phenoxazin Date : 20240523 Start time : 3.44 h Instrument : spect Label : FAS-126 ID : 117351 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-104-Phenoxazin Date : 20240523 Start time : 2.40 h Instrument : spect Label : FAS-126 ID : 117351 Solvent : DMSO

Data-Source Molecule ID	Data-Source
10016276	NMRShiftDB
SCHEMBL7862	SureChEMBL
MCULE-1555650829	Mcule
67278	PubChem
493108	eMolecules
CHEMBL276850	ChEMBL
15322123	PubChem: Thomson Pharma
C2ZWT499SG	FDA SRS
161771	Brenda
CB7329656	ChemicalBook
PD131184	ProbesDrugs
135-67-1	ACToR
LSM-4657	LINCS
94057	ChEBI
DTXSID10159199	EPA CompTox Dashboard
J1.512A	Nikkaji
HMDB0256415	Human Metabolome Database
50012827	BindingDB
ZINC000000120208	ZINC
VANVAL	CCDC
The data in this table is sourced from UniChem at EBI.