Chemotion-Repository
Not a member yet
22886 research outputs found
Sort by
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (126 MHz, CDCl3, ppm) δ = 143.2 (Cq), 142.9 (Cq), 142.8 (Cq), 141.1 (Cq), 138.3 (Cq), 138.1 (Cq), 137.5 (Cq), 137.3 (Cq), 137.2 (Cq), 125.9 (Cq), 124.4 (Cq), 124.3 (Cq), 124.1 (Cq), 123.1 (Cq), 122.3 (+, CH), 122.2 (Cq), 115.6 (+, CH), 115.2 (+, CH), 115.1 (+, CH), 110.4 (+, CH), 110.2 (+, CH), 109.2 (+, CH), 34.5 (Cq), 34.4 (Cq), 31.9 (+, CH3, 24C, tBu), 31.8 (+, CH3, 6C, tBu). Missing signals: signals (60C) missing due to signal overlap and complex coupling with fluorine. Impurities: 27.0 (cHex)
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-ODWHLKFAWR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textIn a sealable vial, (2r,3r,4r,5s,6r)-2,3,4,5,6-pentakis(3,6-di-tert-butyl-9H-carbazol-9-yl)benzonitrile (2.09 g, 1.40 mmol, 1.00 equiv.), sodium azide (273 mg, 4.20 mmol, 3.00 equiv.) and ammonium chloride (225 mg, 4.20 mmol, 3.00 equiv.) were evacuated and backfilled with argon three times. Dry dimethylformamide (10 mL) was added and the resulting mixture heated at 130 °C for 16 h until completion (monitored with TLC). After cooling to 21 °C, the reaction mixture was poured into an excess of 1 M hydrochloric acid (50 mL) and mixed thoroughly. The brownish solid was filtered off, washed several times with water, and thoroughly dried to obtain the crude product. The crude product was purified via flash-chromatography on silica gel using cyclohexane/DCM 1:1 to DCM/MeOH 50:1 to yield 1.70 g of the target compound (1.11 mmol, 79%) as a brownish solid
(E)-N-(1,3-benzothiazol-2-yl)-1-(1H-pyrrol-2-yl)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/C12H9N3S/c1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9/h1-8,13H/b14-8+, and canonical SMILES descriptor[cheminf_000007]: c1ccc([nH]1)/C=N/c1nc2c(s1)cccc2, and by the IUPAC name[cheminf_000107]: (E)-N-(1,3-benzothiazol-2-yl)-1-(1H-pyrrol-2-yl)methanimine.
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-36979
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 161.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
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
C48H38CuN3P2S
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/2C18H15P.C12H8N3S.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9;/h2*1-15H;1-8H;/q;;-1;+1/b;;14-8+;, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Cu]n1cccc1/C=N/c1nc2c(s1)cccc2, 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-37013
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 130.0 (°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:0001075 | elemental analysis (EA)
CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
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
C48H36CuN3OP2S
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/C36H28OP2.C12H8N3S.Cu/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9;/h1-28H;1-8H;/q;-1;+1/b;14-8+;, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)P(c1ccccc1Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.[Cu]n1cccc1/C=N/c1nc2c(s1)cccc2, 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-37021
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:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
CHMO:0001075 | elemental analysis (EA)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
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
attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
No full textdataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
IR (ATR, ṽ) = 3243 (vs), 3110 (vs), 3070 (vs), 3032 (vs), 2977 (vs), 2963 (vs), 2950 (vs), 2917 (vs), 1649 (w), 1611 (vs), 1580 (vs), 1550 (s), 1521 (s), 1488 (vs), 1417 (vs), 1365 (s), 1333 (vs), 1319 (s), 1247 (m), 1204 (m), 1171 (w), 1124 (m), 1094 (m), 1032 (s), 960 (w), 827 (m), 750 (s), 732 (s) cm–1
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 = 158.7 (t, J = 6.4 Hz, Cq, 2C), 152.8 (t, J = 2.3 Hz, Cq), 152.5 (CH), 142.5 (t, J = 1.8 Hz, CH), 140.5 (Cq), 134.4 (CH, 2C), 134.3 (t, J = 8.3 Hz, Cq, 2C), 134.4–133.6 (m, CH), 133.7 (Cq, 2C), 131.3 (Cq), 130.6 (CH, 4C), 130.0 (Cq), 129.1 (CH, 6C), 128.7 (t, J = 5.0 Hz, CH), 128.0 (t, J = 4.6 Hz, CH, 8C), 126.3 (t, J = 12.3 Hz, Cq, 2C), 125.4 (CH, 2C), 124.1 (CH, 2C), 123.1 (CH), 122.3 (CH, 2C), 120.9 (CH), 120.3 (CH), 120.0 (CH, 2C), 116.0 (CH). Impurities: 1% due unknown impurity (173.20 ppm)
elemental analysis (EA) ()
No full textdataset for elemental analysis (EA)
EA (C51H45CuN2OP2): Calcd C, 74.03; H, 5.48; N, 3.39. Found C, 70.81; H, 4.81; N, 3.35
proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR) ()
No full textdataset for proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
31P{1H} NMR (Chloroform-d, ppm) δ = -14.1
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-MHXCDLXKIQ-UHFFFADPSC-NUHFF-NBFUF-NUHFF-ZZZ
No full text(E)-1-(1H-Pyrrol-2-yl)-N-(p-tolyl)methanimine (112 mg, 606 μmol, 1.20 equiv) was deprotonated using a stoichiometric amount of tBuOK (68.0 mg, 606 μmol, 1.20 equiv) in 5 mL of dry DCM under Ar atmosphere. The reaction was stirred for four hours, then then the mixture was transferred to a solution containing CuCl (50.0 mg, 505 μmol, 1.00 equiv) and Xantphos (292 mg, 505 μmol, 1.00 equiv) in 3 mL of dry DCM. The solution rapidly changed color to dark orange and KCl started to precipitate. The reaction was stirred for 18 hours at 20 °C, then the salt was filtered off, and the solvent was evaporated under reduced pressure to afford an oil that was treated with 5 mL of pentane. The product was filtered off, washed with 2x5 mL of pentane and dried in vacuo to afford a dark yellow solid (323 mg, 372 μmol, 74% yield)