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distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 151.6 (Cq), 138.9 (CH), 137.9 (Cq), 128.4 (CH, 2C), 127.6 (CH, 2C), 127.2 (CH), 90.3 (CH), 51.6 (CH2), 49.8 (CH), 46.8 (CH), 23.6 (CH3, 2C), 19.0 (CH3, 2C)
mass spectrometry (MS) ()
No full textdataset for mass spectrometry (MS)
MS (FAB, 3-NBA), m/z (%): 369 (100) [M+H]+,268 (11), 154 (5), 149 (14). HRMS–FAB (C19H25N6O2) (m/z): [M+H]+ Calcd 369.2039; Found 369.2039
distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
heteronuclear multiple bond coherence (HMBC) ()
No full textdataset for heteronuclear multiple bond coherence (HMBC
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC
(3-acetoxy-5-methyl-phenyl) acetate
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)Oc1cc(OC(=O)C)cc(c1)C, and by the IUPAC name[cheminf_000107]: (3-acetyloxy-5-methylphenyl) acetate.
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-38414
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000470 | mass spectrometry (MS)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
2-(2((bis(dimethylamino)methyl-ene)amino)benzyl)-1,1,3,3-tetramethylguanidine
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C17H30N6/c1-20(2)16(21(3)4)18-13-14-11-9-10-12-15(14)19-17(22(5)6)23(7)8/h9-12H,13H2,1-8H3, and canonical SMILES descriptor[cheminf_000007]: CN(C(=NCc1ccccc1N=C(N(C)C)N(C)C)N(C)C)C, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-36551
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
BFO:0000015 | process
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
process ()
No full textdataset for process
This image gives additional labelling information required for understanding the assignment of signals to atoms