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distortionless enhancement with polarization transfer (DEPT) (2-methylbenzaldehyde)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
1H nuclear magnetic resonance spectroscopy (1H NMR) (prop-2-ynylbenzene)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.37–7.31 (m, 4H), 7.25–7.23 (m, 1H), 3.62 (d, J = 2.3 Hz, 2H), 2.19 (t, J = 2.6 Hz, 1H)
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, CDCl3, ppm) δ = 3.1 5 (3C), 7.5 (3C), 129.5, 129.6, 129.9, 130.1, 141.8, 144.3, 148.6, 164.1. Impurities: 4.15 ppm, 7.78 ppm, 137.6 ppm, 143.6 ppm, 144.5 ppm
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, CDCl3 [77.0 ppm], ppm) δ = 20.5 (CH3), 61.9 (CH2), 65.8 (CH2), 69.5 (CH2), 72.6 (CH2), 126.7 (CH), 126.9 (CH), 128.1 (CH), 129.1 (CH), 138.6 (Cq), 139.8 (Cq), 148.2 (Cq), 156.2 (Cq)
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (126 MHz, D2O, ppm) δ = 147.7 (1C, CAr), 141.3 (1C, CAr), 140.8 (1C, CAr), 140.7 (1C, CAr), 140.3 (1C, CAr), 140.1 (1C, CAr), 139.5 (1C, CAr), 136.5 (1C, CAr), 136.3 (1C, CAr), 135.5 (1C, CAr), 133.8 (1C, CAr), 132.9 (1C, CAr), 132.4 (1C, CAr), 132.0 (1C, CAr), 131.1 (1C, CAr), 129.2 (1C, CAr), 128.8 (1C, CAr), 47.7 (1C, CH3), 34.6 (1C, CH2), 34.5 (1C, CH2), 34.4 (1C, CH2), 33.8 (1C, CH2)
N-methyl-4-(4'-(3-azide) pyridyl)[2.2]paracyclophane chloride
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/C22H21N4.ClH/c1-26-13-12-20(22(15-26)24-25-23)21-14-18-7-6-16-2-4-17(5-3-16)8-10-19(21)11-9-18;/h2-5,9,11-15H,6-8,10H2,1H3;1H/q+1;/p-1, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1c[n+](C)ccc1c1cc2ccc1CCc1ccc(CC2)cc1.[Cl-], 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-37679
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:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
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-MMEYIYCSDW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textFor a registration in the database Chemotion, the information given below was retrieved and reworked from the publication: Synthesis of deuterated and fluorinated aromatic a,a‑disubstituted amino acid derivatives by Caroline E. Hartmann, Thomas Baumann, Michael Bächle and Stefan Bräse.https://doi.org/10.1016/j.tetasy.2010.04.026The following procedure was gained from the original publication (general procedure) and values in mg were taken from the experimental section. Information added in mmol and equiv. were recalculated and given as gained from the used material in mg. In a 10 mL vessel were placed 2-(2-(methyl-d3)phenyl)propanal (85.0 mg, 562 μmol, 1.00 equiv), L-Proline (2.00 mg, 17.4 μmol, 0.0309 equiv), chloramine-T (262 mg, 1.15 mmol, 2.05 equiv), 5 mL acetonitrile and a magnetic stir bar. The vessel was sealed with a septum, placed in a MW cavity, and locked with the pressure device. Constant microwave irradiation of 200 W as well as simultaneous air-cooling (0.7 bar, 10 psi) were used during the entire reaction time (30 min., 60 °C). After cooling to room temperature, the solvent was removed under reduced pressure, and the product was purified by column chromatography (diethyl ether/n-pentane) to afford the α-sulfamidated aldehyde as a colorless solid. Flash chromatography on silica with n-pentane/diethyl ether 2:1 delivered 4-methyl-N-(2-(2-(methyl-d3)phenyl)-1-oxopropan-2-yl)benzenesulfonamide (135 mg, 421 μmol, 75% yield) as a colorless solid.Analysis of the target compound: mp = 112°C. – Rf = 0.17 (n-pentane/diethylether 2:1). – 1H NMR (400 MHz, CDCl3): δ = 2.27 (s, 3 H, C4´TsCH3), 5.93 (bs, 1 H, NH), 6.98 (d, J = 8.2 Hz, 2 H, 3´´-HTs, 5´´-HTs), 7.05 (d, J = 7.6 Hz, 2 H, CHPh), 7.09–7.19 (m, 3 H, CHPh), 7.28 (d, J = 8.2 Hz, 2 H, 2´´-HTs, 6´´-HTs), 9.06 (s, 1 H, CHO) ppm. – 13C NMR (100 MHz, CDCl3): δ = 20.0 (CD3), 21.4 (C4´TsCH3), 66.7 (CCD3), 126.6 (C-4’), 127.5 (CTs-2’’, CTs-6’’), 128.6 (C-2’, C-6’), 128.8 (C-3’, C-5’), 129.2 (CTs-3’’, CTs-5’’), 134.1 (C-1’), 139.1 (CTs-1’’), 142.8 (CTs-4’’), 194.4 (CHO) ppm. – IR (KBr): v = 3254 (m), 3069 (w), 2951 (w), 2843 (w), 2727 (w), 1732 (m), 1599 (w), 1583 (w), 1495 (m), 1449 (m), 1405 (m), 1378 (w), 1329 (m), 1167 (m), 818 (m), 764 (m) cm–1. – FAB-MS: m/z (%): 277 (100) [M+], 155 (48) [C7H7SO2+], 91 (74) [C7H7+]. – HRMS (C16H14D3NO3S): calcd.: 307.1195, found: 307.1191. – C16H15D3NO3S (306.11 g/mol): calcd.: C 62.72, H 6.58, N 4.57, S 10.47, found: C 62.35, H 5.69, N 4.93, S 10.42
3-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(3,5-difluorobenzyl)-1H-pyrazole-4-carbonitrile
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/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nn(cc1C#N)Cc1cc(F)cc(c1)F, 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-19805
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 103.3 - 103.8 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
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
3-(1H-5-methylpyrazole) triazene resin
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/C13H17N5/c1-3-18(10-12-7-5-4-6-8-12)17-16-13-9-11(2)14-15-13/h4-9H,3,10H2,1-2H3,(H,14,15)/b17-16+, and canonical SMILES descriptor[cheminf_000007]: CCN(Cc1ccccc1)/N=N/c1n[nH]c(c1)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-38302
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:0000591 | nuclear magnetic resonance spectroscopy (NMR)
CHMO:0000630 | infrared absorption spectroscopy (IR)
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