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13C nuclear magnetic resonance spectroscopy (13C NMR) (copper(1+);1,1,3,3-tetramethyl-2-quinolin-8-ylguanidine;hexafluorophosphate)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Dichloromethane-d2, ppm) δ = 162.6 (2C), 147.0 (2C), 146.7 (2C), 141.3 (2C), 136.7 (2C), 130.0 (2C), 128.1 (2C), 122.2 (2C), 119.1 (2C), 117.5 (2C), 39.1 (8C)
copper(1+);1,1,3,3-tetramethyl-2-quinolin-8-ylguanidine;hexafluorophosphate
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-39582
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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
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)propionamide
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/C22H24N2O4/c1-5-18(25)23-20-12(2)22(15-9-7-6-8-14(15)21(26)24-22)16-10-13(27-3)11-17(28-4)19(16)20/h6-12,20H,5H2,1-4H3,(H,23,25)(H,24,26)/t12-,20-,22-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: CCC(=O)N[C@H]1c2c(OC)cc(cc2[C@]2([C@@H]1C)NC(=O)c1c2cccc1)OC, 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-38996
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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
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
1H nuclear magnetic resonance spectroscopy (1H NMR) (1-(3-bromophenyl)-N-methylmethanamine)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.48 (t, J = 1.7 Hz, 1H), 7.37 (dt, J = 7.8 Hz, J = 1.6 Hz, 1H), 7.25–7.22 (m, 1H), 7.20–7.16 (m, 1H), 3.72 (s, 2H), 2.44 (s, 3H), 1.39 (s, 1H)
4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
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/C40H54B4O8/c1-33(2)34(3,4)46-41(45-33)27-21-28(42-47-35(5,6)36(7,8)48-42)24-19-20-26-30(44-51-39(13,14)40(15,16)52-44)22-29(25-18-17-23(27)31(24)32(25)26)43-49-37(9,10)38(11,12)50-43/h17-22H,1-16H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)OB(OC1(C)C)c1cc(B2OC(C(O2)(C)C)(C)C)c2c3c1ccc1c3c(cc2)c(cc1B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: 4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane.
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-37608
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:0000470 | mass spectrometry (MS)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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
1H nuclear magnetic resonance spectroscopy (1H NMR) (4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.30 (d, J = 8.2 Hz, 2H), 7.74 (s, 2H), 7.51–7.47 (m, 2H), 7.38–7.34 (m, 2H), 7.14 (d, J = 8.2 Hz, 2H), 5.00 (s, 2H).Impurities: 1.44 (cyclohexane
infrared absorption spectroscopy (IR) (4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane)
No full textdataset for infrared absorption spectroscopy (IR)
IR (ATR, ṽ) = 2977 (w), 2930 (vw), 1607 (vw), 1551 (w), 1510 (w), 1465 (vw), 1370 (w), 1337 (vs), 1321 (vs), 1294 (s), 1267 (s), 1211 (w), 1139 (vs), 1084 (s), 1018 (m), 962 (w), 855 (s), 834 (w), 791 (w), 740 (vw), 663 (m), 581 (vw), 431 (vw) cm–1
high-resolution mass spectrometry (HRMS) ()
No full textdataset for high-resolution mass spectrometry (HRMS)
HRMS (C11H13BrO3): [M]+ calcd 272.0043; found 272.0042
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-CMWOXPAPYB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textA sealable vial was charged with N-methyl-4-(4'-(3-azide) pyridyl)[2.2]paracyclophane chloride (200 mg, 0.60 mmol, 1.00 equiv.), palladium(II)acetate (13.4 mg, 0.06 mmol, 10 mol%), potassium carbonate (165 mg, 1.20 mmol, 2.00 equiv.), (t-Bu)3P (24.2 mg, 0.12 mmol, 0.20 equiv.). Under an inert atmosphere, 15 mL of anhydrous DMF were added and the orange reaction mixture was stirred at 120 °C for 24 h. The mixture was cooled to 25 °C, diluted with ethyl acetate (100 mL), and washed with water (100 mL). The aqueous phase was extracted with ethyl acetate (2 × 75 mL) and the combined organic phases were washed with brine (100 mL) and dried over Na2SO4. The crude was purified by column chromatography (MeOH/DCM = 1:4) to obtain the titled product [2]paracyclo[2](6,9)-b-carbolinophane as a pear colored solid (113 mg, 0.38 mmol, 63%)
heteronuclear multiple bond coherence (HMBC) (2,6-dipyridin-2-ylpyridine)
No full textdataset for heteronuclear multiple bond coherence (HMBC