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distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
heteronuclear single quantum coherence (HSQC) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
No full textdataset for heteronuclear single quantum coherence (HSQC
distortionless enhancement with polarization transfer (DEPT) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
13C nuclear magnetic resonance spectroscopy (13C NMR) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 167.3 (Cq), 155.2 (Cq), 142.4 (CH), 115.4 (Cq), 77.9 (Cq), 61.8 (CH2), 51.5 (CH), 49.8 (CH2), 48.1 (CH), 23.0 (CH3, 2C), 18.7 (CH3, 2C), 14.1 (CH3)
infrared absorption spectroscopy (IR) (ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate)
No full textdataset for infrared absorption spectroscopy (IR)
IR (ATR, ṽ) = 2982 (w), 2939 (w), 2876 (w), 2220 (m), 1735 (vs), 1538 (m), 1502 (w), 1465 (w), 1417 (vs), 1391 (vs), 1375 (vs), 1361 (vs), 1341 (s), 1313 (w), 1293 (m), 1278 (vs), 1255 (vs), 1241 (vs), 1211 (vs), 1191 (s), 1179 (s), 1162 (vs), 1143 (s), 1135 (s), 1102 (vs), 1051 (s), 1028 (vs), 1020 (vs), 945 (m), 911 (m), 882 (w), 857 (s), 850 (m), 805 (w), 779 (m), 730 (w), 711 (s), 646 (m), 628 (w), 575 (m), 564 (m), 543 (m), 528 (m), 514 (w), 432 (w), 422 (w) cm–1
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-amino-4-tert-butylphenol)
No full textdataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC
distortionless enhancement with polarization transfer (DEPT) (1-N,2-N-dimethylbenzene-1,2-diamine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
correlation spectroscopy (COSY) (1-N,2-N-dimethylbenzene-1,2-diamine)
No full textdataset for correlation spectroscopy (COSY
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-XDXOSEBPTL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textA sealable vial was charged with 9,9',9'',9''',9''''-((1r,2r,3r,4s,5r)-6-(2H-tetrazol-5-yl)benzene-1,2,3,4,5-pentayl)pentakis(3,6-di-tert-butyl-9H-carbazole) (150 mg, 98 µmol, 1.00 equiv.) and 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl chloride (169 mg, 391 µmol, 4.00 equiv.). Chloroform (10 mL) was added, and the resulting mixture heated at 100 °C for 16 h. After cooling to 21 °C, the reaction mixture was poured into an excess of saturated aqueous sodium hydrogen carbonate solution (50 mL) and stirred for 15 min. Subsequently the reaction mixture was extracted with dichloromethane (3 × 50 mL). The combined organic layers were washed with brine (50 mL), dried over sodium sulfate and reduced in vacuum. The crude product was purified by column chromatography over silica gel (cHex/CH2Cl2, 3:1) to yield 127 mg of 2-((2r,3r,4r,5s,6r)-2,3,4,5,6-pentakis(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)-5-(perfluoroheptyl)-1,3,4-oxadiazole (66.5 µmol, 68%) as a brown solid
(E)-1-(1H-pyrrol-2-yl)-N-(p-tolyl)methanimine
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/C12H12N2/c1-10-4-6-11(7-5-10)14-9-12-3-2-8-13-12/h2-9,13H,1H3/b14-9+, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)/N=C/c1ccc[nH]1, 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-36894
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 102.0 (°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:0000480 | electron ionisation mass spectrometry (EI-MS)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
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