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C28H36CuF6N8P
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/2C14H18N4.Cu.F6P/c2*1-17(2)14(18(3)4)16-12-9-5-7-11-8-6-10-15-13(11)12;;1-7(2,3,4,5)6/h2*5-10H,1-4H3;;/q;;+1;-1, and canonical SMILES descriptor[cheminf_000007]: F[P-](F)(F)(F)(F)F.CN(C(=Nc1cccc2c1nccc2)N(C)C)C.CN(C(=Nc1cccc2c1nccc2)N(C)C)C.[Cu+], and by the IUPAC name[cheminf_000107]: copper(1+);1,1,3,3-tetramethyl-2-quinolin-8-ylguanidine;hexafluorophosphate.
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-39104
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:0000025 | cyclic voltammetry (CV)
CHMO:0000025 | cyclic voltammetry (CV)
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
(rac)-N-((1S,2R,3R)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)pivalamide
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/C24H28N2O4/c1-13-20(25-22(28)23(2,3)4)19-17(11-14(29-5)12-18(19)30-6)24(13)16-10-8-7-9-15(16)21(27)26-24/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t13-,20-,24-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)cc2c1[C@H](NC(=O)C(C)(C)C)[C@H]([C@@]12NC(=O)c2c1cccc2)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-38982
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 230.0 (°C)
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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
CHMO:0000498 | high-resolution mass spectrometry (HRMS)
CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
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
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-GCVYGBRTGH-UHFFFADPSC-NUHFF-NWBKB-NUHFF-ZZZ
No full text3-(3,5-Dimethoxyphenyl)-3-hydroxyisoindolin-1-one (143 mg, 500 μmol, 1.00 equiv) and 2,2-dimethyl-N-[(Z)-prop-1-enyl]propanamide (88.3 mg, 625 μmol, 1.25 equiv) were disolved in DCM (5 mL). p-Toluenesulfonic acid monohydrate (9.51 mg, 50.0 μmol, 0.100 equiv) was added and the reaction stirred at 21 °C for 16 h. The reaction was quenched by addition of saturated aqueous NaHCO3-solution (10 mL). The organic layer was separated and the aqueous phase was extracted with dichloromethane (2x 5 mL). The combined organic layers were dried over Na2SO4 and the solvent was evaporated under reduced pressure
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-VBWHPRBMTJ-UHFFFADPSC-NUHFF-NSFHJ-NUHFF-ZZZ
No full text3-(3,5-Dimethoxyphenyl)-3-hydroxyisoindolin-1-one (143 mg, 500 μmol, 1.00 equiv) and N-[(Z)-prop-1-enyl]propanamide (70.7 mg, 625 μmol, 1.25 equiv) were disolved in DCM (5 mL). p-Toluenesulfonic acid monohydrate (9.51 mg, 50.0 μmol, 0.100 equiv) was added and the reaction stirred at 21°C for 16 h. The reaction was quenched by addition of saturated aqueous NaHCO3-solution (10 mL). The organic layer was separated and the aqueous phase was extracted with dichloromethane (2x 5 mL). The combined organic layers were dried over Na2SO4 and the solvent was evaporated under reduced pressure
distortionless enhancement with polarization transfer (DEPT) (2,6-dipyridin-2-ylpyridine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
2,6-dipyridin-2-ylpyridine
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/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H, and canonical SMILES descriptor[cheminf_000007]: c1ccc(nc1)c1cccc(n1)c1ccccn1, and by the IUPAC name[cheminf_000107]: 2,6-dipyridin-2-ylpyridine.
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-38868
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:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
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
distortionless enhancement with polarization transfer (DEPT) (5-methylbenzene-1,3-diol;hydrate)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
1H nuclear magnetic resonance spectroscopy (1H NMR) (5-methylbenzene-1,3-diol;hydrate)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.02 (s, 2H), 6.02–6.00 (m, 3H), 2.10 (s, 3H). Missing signal: (2H) from the monohydrat
distortionless enhancement with polarization transfer (DEPT) (2-methylbenzaldehyde)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
2-methylbenzaldehyde
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/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3, and canonical SMILES descriptor[cheminf_000007]: O=Cc1ccccc1C, and by the IUPAC name[cheminf_000107]: 2-methylbenzaldehyde.
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-38958
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: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:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
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