Category: 616-43-3

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Decoys for Docking.Related Products of 616-43-3.

Mol. docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting nonbinding mols. over true ligands. These false-pos. hits may be considered “”decoys””. Although these decoys are frustrating, they potentially provide important tests for a docking algorithm; the more subtle the decoy, the more rigorous the test. Indeed, decoy databases have been used to improve protein structure prediction algorithms and protein-protein docking algorithms. Here, we describe 20 geometric decoys in five enzymes and 166 “”hit list”” decoys-i.e., mols. predicted to bind by our docking program that were tested and found not to do so – for β-lactamase and two cavity sites in lysozyme. Especially in the cavity sites, which are very simple, these decoys highlight particular weaknesses in our scoring function. We also consider the performance of five other widely used docking scoring functions against our geometric and hit list decoys. Intriguingly, whereas many of these other scoring functions performed better on the geometric decoys, they typically performed worse on the hit list decoys, often highly ranking mols. that seemed to poorly complement the model sites. Several of these “”hits”” from the other scoring functions were tested exptl. and found, in fact, to be decoys. Collectively, these decoys provide a tool for the development and improvement of mol. docking scoring functions. Such improvements may, in turn, be rapidly tested exptl. against these and related exptl. systems, which are well-behaved in assays and for structure determination

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Recommanded Product: 616-43-3. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Computer program for calculating the nuclear magnetic double resonance spectrum. Author is Fukui, Hiroyuki; Sohma, Junkichi.

A computer program for simulating a NMR spectrum was developed based on the theory which takes the mixing of energy levels by the irradiating radio-frequency field into account. The program is applicable to all types of spin systems up to 6 spins with I = 1/2. It was successfully applied to the calculation of the double resonance spectrum of the N-H proton of 3-methylpyrrole.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Identification of two chromogens in the Elson-Morgan determination of hexosamines. A new synthesis of 3-methylpyrrole. Structure of the “”pyrrolenephthalides””》. Authors are Cornforth, J. W.; Firth, M. E..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Recommanded Product: 616-43-3. Through the article, more information about this compound (cas:616-43-3) is conveyed.

The substance producing most of the color with Ehrlich’s reagent in the Elson-Morgan assay of hexosamines is shown to be 2-methylpyrrole (I); 3-acetyl-2-methylpyrrole (II) is also formed. A synthesis of 3-methylpyrrole (III) in 4 steps from CH2:CMeCH2Cl (IV) is described. Infrared spectra indicate that the condensation products of pyrroles with ο-C6H4(CO)2O (V) are benzo[f]pyrrocoline-5,10-diones; several of these are described. D-Glucosamine-HCl (VI) (21.6 g.) in 800 cc. H2O was added to an aqueous solution (2200 ml.) containing 106 g. Na2CO3, 19.6 g. Ac2CH2, and 200 ml. N HCl, the mixture at pH 9.75 in 2 portions heated on steam baths under reflux condensers, heating continued 20 min., the solutions cooled below 30°, combined, distilled at 20 mm., and the receiver cooled, until the distillate gave no color with Ehrlich’s reagent. The distillate (450 ml.) saturated with NaCl, extracted with Et2O, shaken once with 2N NaOH and H2O, the combined aqueous and alk. solutions reëxtd. with Et2O, the extracts evaporated at -10°/30-40 mm., the residue distilled at room temperature and 1 mm. gave 650 mg. I, b766 138-46°. I remained colorless in N at -5° but darkened in air. The infrared spectrum was identical with that of authentic I. The residual liquors after collection of the aqueous distillate combined, heated 45 min., then distilled, the pyrrole precipitated as the Hg complex, the solid suspended in N Na2CO3, and decomposed with H2S gave 40 mg. I. The aqueous reaction mixture from I extracted continuously 24 hrs. with Et2O, and the product distilled at 0.6-0.7 mm. gave a product which sublimed above 100°/0.05 mm., the sublimate suspended in 1:1 Et2O-ligroine, and the solid collected gave 130 mg. II, m. 94-5° (ligroine), ν 1620 cm.-1 in KCl, and 1660 cm.-1 in CCl4. Aminoacetal (3 g.) with 1 ml. H2O added dropwise in the cold to 18 g. HCl, after 5 hrs. at room temperature the solution neutralized to methyl orange, 1.39 g. Ac2CH2 added at once, the pH adjusted to 10, after 24 hrs. at 5° the mixture saturated with salt and extracted with Et2O, the Et2O concentrated, and the residue sublimed below 100°/0.5 mm. and crystallized gave II. II would not form a semicarbazone or 2,4-dinitrophenylhydrazone. Pyrrole-2-aldehyde (5 g.) refluxed 15 min. with 10 g. KOH, 7.5 ml. 90% N2H4.H2O, and 100 ml. O(CH2CH2OH)2, the mixture heated so that I slowly distilled (with some H2O, N2H4, and glycol) (after 4-5 hrs. the condensate was weakly Ehrlich pos.), a little H2O added to the distillate, the lower layer saturated with NaCl, and extracted with Et2O gave 3.65 g. I. 2-Acetylpyrrole (1.5 g.) similarly gave 0.81 g. 2-ethylpyrrole, b20 65°. VI (250 μg.) in 5 ml. H2O heated 25 min. in a stoppered flask immersed in a bath at 95-100° with 5 ml. of a solution of 1 ml. Ac2CH2 in 50 ml. 0.5N Na2CO3, two 1-ml. samples (O1,O2) were withdrawn, the remainder concentrated at 20 mm., the thawed distillate diluted with 8 ml. H2O and a 1-ml. portion (D) taken. The residue also diluted to 8 ml. with H2O and two 1-ml. samples (R1,R2) drawn. A solution (P) of 2.45 μg. I in H2O was prepared by suitable dilutions Samples O1, D, R1, and P were treated with 5 ml. alc., followed after mixing by 0.5 ml. Ehrlich reagent. Samples O2 and R2 received 0.5 ml. of 1:1 alc.-acid. The solutions were kept 1-2 hrs. at room temperature Solutions O2 and R2 showed no significant difference from B when examined at 530 and 540 mμ. Solutions O1, D, R1 and P were measured with O2 as control. The following results were obtained (λ in mμ, optical density of O1, D, R1, and P given): 500, 0.089, 0.051, 0.038, 0.144; 510, 0.120, 0.070, 0.050, 0.203; 520, 0.154, 0.098, 0.060, 0.269; 530, 0.179, 0.121, 0.056, 0.323; 535, 0.183, 0.132, 0.050, -; 540, 0.186, 0.139, 0.040, 0.375; 544, -, 0.141, -, 0.386; 545, 0.185, 0.141, 0.030, 0.386; 550, 0.176, 0.138, 0.025, 0.377; 560, 0.125, 0.100, 0.020, 0.287. Two solutions of II (200 μg. and 10 μg.) in H2O were treated with alc. and Ehrlich reagent. After 1 hr. the stronger solution was pale pink and after 1 week it had become deep purple and the weaker one was pale pink. HC(OEt)3 (90 ml.) and 35 g. Mg heated at 60°, 2 ml. IV added, followed by a little MeI, cooling being required to keep the temperature below 70°, 49.5 ml. more IV added at such a rate as to maintain a temperature of 60°, next day the flask cooled, saturated NH4Cl added dropwise until the mixture became solid, the cake collected, and the filtrate evaporated gave 45 g. 3-methyl-3-butenal diethyl acetal (VII), b18-19 58-60°, b745 162°, n21D 1.4155. VII (13.2 g.) in 20 ml. Et2O treated gradually with 85 ml. ethereal M perphthalic acid, allowed to warm, and kept below 30° by occasional cooling, the next day the phthalic acid removed, and the filtrate extracted with aqueous NaHCO3 gave 10.9 g. 3,4-epoxy-3-methylbutanal diethyl acetal (VIII), b17 83-4°. VIII (3 g.) and 20 ml. MeOHNH3 kept 24 hrs. at 37° and distilled gave 1.95 g. 4-amino-3-hydroxy-3-methylbutanal diethyl acetal (IX), b17 130°, purple color with Ehrlich reagent. Aqueous NH3, either at 100° for 3.5 hrs., or at room temperature 48 hrs. also opened the epoxide ring; the best yield of IX was 65%. IX (1.5 g.) distilled with a solution of 4.5 g. citric acid in 400 ml. H2O until the Ehrlich test became weak and III was isolated from the distillate as for I, giving 200 mg. III, b. 142-3°, darkened rapidly in the air. III (38%) was obtained by dissolving IX in H2O and 3 g. citric acid and distilling the whole in stream until 400 ml. distillate had collected; a Hg complex of III was formed when IV was kept 2 days at 40° with 450 mg. NH4OAc, 2.5 ml. 0.5N AcOH, and 900 mg. HgCl2 with occasional shaking. The following general procedure for preparing benzopyrrocolinediones was developed. The pyrrole (x g.) and 10x g. V mixed with 15x g. AcOH in a tube and when sealed heated 2 hrs. at 180-90°, the product refluxed with H2O, the black residue extracted with hot alc., the alc. filtrate taken to dryness, the residue treated with C6H6, filtered, and the filtrate after concentration chromatographed on Al2O3 gave the crystalline benzopyrrocolinedione. I (600 mg.) gave 98 mg. 3-methylbenzo[f]pyrrocoline-5,10-dione, needles, m. 173-4° (ligroine), ν 1708 and 1655 cm.-1. A mixture of 1- and 2-methylbenzo[f]pyrrocoline-5,10-diones (57 mg.) was obtained from 200 mg. III. Recrystallization from alc. gave 18 mg. of one isomer, m. 223°. The mother liquors and washings from the 1st recrystallization evaporated and the residue crystallized gave 13 mg. of the other isomer, m. 169-70°. Both isomerides showed ν 1708 and 1655 cm.-1 in KCl. 2-Ethylpyrrole (364 mg.) gave 43 mg. 1-ethylbenzo[f]pyrrocoline-5,10-dione, m. 114°, after sublimation in vacuo and crystallization from MeOH. Condensation of 2,4-dimethylpyrrylmagnesium bromide [from 6.4 g. 2,4-dimethylpyrrole (IXa)] and 5 g. V in Et2O gave a solid by filtration after decomposition of the mixture with ice and CO2; the aqueous filtrate extracted with Et2O and acidified and the precipitates combined and crystallized gave 7.2 g. 2-(ο-carboxybenzoyl)-3,5-dimethylpyrrole (X), m. 195-6.5° (decomposition) (MeOH-H2O). X on warming with Ehrlich reagent developed a cherry red color. X (100 mg.) refluxed 1.5 hrs. with 2 ml. H2O and 5 drops NH4OH gave 27.5 mg. 1,3-dimethylbenzo[f]pyrrocoline-5,10-dione (XI), m. 181-3° (alc.), ν 1705, 1650 cm.-1 KCl, λ 378, 318, 267, 237 mμ, log ε 3.67, 3.71, 4.28, and 4.42, resp. XI was also obtained on heating IXa and V by the standard procedure. XI (52.5 mg.) heated 1 hr. with 2 ml. 2N NaOH gave X.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《New synthesis of serotonin》. Authors are Noland, Wayland E.; Hovden, Robert A..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).HPLC of Formula: 616-43-3. Through the article, more information about this compound (cas:616-43-3) is conveyed.

Dropwise addition of a molar excess of nitroethylene to molten 5-benzyloxyindole at steam bath temperature 1.83 hrs. gave 3-(2-nitroethyl)-5-benzyloxyindole (I), m. 93.5-5.0° (CH2Cl2-ligroine), in 45% yield. Use of excess nitroethylene is desirable since unreacted 5-benzyloxyindole (36%) and 64% I form a eutectic mixture, m. 81-1.5°. Similar reactions of 5-benzyloxyindole with equimolar portions of β-nitrostyrene 6 hrs. and β-methyl-β-nitrostyrene for 22 hrs. gave 72 and 37% yields, resp., of 3-(1-phenyl-2-nitroethyl)-5-benzyloxyindole (II), platelets, m. 117-18° (alc.), and 3-(1-phenyl-2-nitropropyl)-5-benzyloxyindole (III), m. 152-2.5° (alc.). Hydrogenation at 2 atm. over PtO2 of I-III gave in high yields the corresponding tryptamines, isolated as the picrates. I gave 84% yield as reddish orange crystals, m. 231.5-2.0° (decomposition). III gave 94% yield, red crystals, m. 176-6.5° (alc.) and III gave 62% yield, red crystals, m. 213-15°. The tryptamine from I was characterized as the hydrochloride, m. 245-7° (decomposition). Hydrogenation of I at 2 atm. over 10% Pd-C resulted in concomitant reduction of the NO2 group and debenzylation to give 69% serotonin (IV) as the creatinine sulfate hydrate, m. 212-14°. This new synthesis of IV from 5-benzyloxyindole appeared to be higher in over-all yield than most reported methods. It was also simpler than previously described methods.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 616-43-3, is researched, SMILESS is CC1=CNC=C1, Molecular C5H7NJournal, Article, Research Support, Non-U.S. Gov’t, Journal of Agricultural and Food Chemistry called Sensory and Instrumental Analyses of Volatiles Generated during the Extrusion Cooking of Oat Flours, Author is Parker, Jane K.; Hassell, Glynis M. E.; Mottram, Donald S.; Guy, Robin C. E., the main research direction is oat flour volatile compound extrusion cooking.Safety of 3-Methyl-1H-pyrrole.

Three batches of oats were extruded under four combinations of process temperature (150 or 180°C) and process moisture (14.5 and 18%). Two of the extrudates were evaluated by a sensory panel, and three were analyzed by GC-MS. Maillard reaction products, such as pyrazines, pyrroles, furans, and sulfur-containing compounds, were found in the most severely processed extrudates (high-temperature, low-moisture). These extrudates were also described by the assessors as having toasted cereal attributes. Lipid degradation products, such as alkanals, 2-alkenals, and 2,4-alkadienals, were found at much higher levels in the extrudates of the oat flour that had been debranned. It contained lower protein and fiber levels than the others and showed increased lipase activity. Extrudates from these samples also had significantly lower levels of Maillard reaction products that correlated, in the sensory anal., with terms such as stale oil and oatmeal. Linoleic acid was added to a fourth oat flour to simulate the result of increased lipase activity, and GC-MS anal. showed both an increase in lipid degradation products and a decrease in Maillard reaction products.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Raman spectra of pyrroles and a few derivatives》. Authors are Stern, A.; Thalmayer, K..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Recommanded Product: 3-Methyl-1H-pyrrole. Through the article, more information about this compound (cas:616-43-3) is conveyed.

Raman spectra were obtained for pyrrole and the following derivatives, 3-Me; 2,3-di-Me; 2,4-di-Et; 2-Et; 2-Me-4-Et; 2,4-di-Me-3,5-di-Et; 2,4-di-Et-3-Pr; 2,4-di-Et-3-Me. In pure pyrrole, frequencies corresponding to CC and CN double-bond vibrations and those of the methylene group were detected. These had only been found previously in substituted pyrroles. This indicates that free pyrrole also contains some of the pyrrolinene form and the earlier model of the mol. as proposed by Bonino, Manzoni-Ansidei and Pratesi (cf. C. A. 28,5336.8) must be modified.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 3-Methyl-1H-pyrrole( cas:616-43-3 ) is researched.Recommanded Product: 616-43-3.Liu, Dachun; Lash, Timothy D. published the article 《Conjugated Macrocycles Related to the Porphyrins. 25.Proton NMR Spectroscopic Evidence for a Preferred [18]Annulene Substructure in Carbaporphyrins from the Magnitude of Selected 4JH,H CH:C-CH3 Coupling Constants》 about this compound( cas:616-43-3 ) in Journal of Organic Chemistry. Keywords: benzocarbaporphyrin preparation NMR. Let’s learn more about this compound (cas:616-43-3).

Two new benzocarbaporphyrins with four or five alkyl substituents have been synthesized by the “”3 + 1″” MacDonald methodol. At lower temperatures, the proton NMR spectrum of the asym. substituted carbaporphyrin I gave two NH resonances, while carbaporphyrin II, which retains a plane of symmetry, gave only one resonance of this kind. As no addnl. peaks were seen for the remaining protons, these data strongly support the proposal that a single tautomer predominates in solution where the two NH protons flank the interior CH. Carbaporphyrin I, which has a CH:CMe unit on the pyrrolic ring opposite the indene moiety, gave a long-range coupling constant of 4JMe,H = 1.3-1.4 Hz. On the other hand, the CH:CMe units of II, which correspond to the pyrrole rings on each side of the carbocyclic moiety, gave 4JMe,H = 0.9-1.0 Hz. These values are in accord with those expected if the exterior carbon-carbon bonds of the pyrrole units next to the indene ring are part of a fully delocalized 18π electron system, while the C:C bond of the remaining pyrrole ring retains substantial olefinic character.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 3-Methyl-1H-pyrrole( cas:616-43-3 ) is researched.Recommanded Product: 3-Methyl-1H-pyrrole.Nguyen, Thuy; Stahl, Wolfgang; Nguyen, Ha Vinh Lam; Kleiner, Isabelle published the article 《14N nuclear quadrupole coupling and methyl internal rotation in 3-methylpyrrole investigated by microwave spectroscopy》 about this compound( cas:616-43-3 ) in Journal of Molecular Spectroscopy. Keywords: methylpyrrole nuclear quadrupole coupling. Let’s learn more about this compound (cas:616-43-3).

The mol. structure of 3-methylpyrrole in the gas phase has been determined using a combination of high-resolution spectroscopy and quantum chem. calculations The rotational spectrum was recorded using a mol. jet Fourier transform microwave spectrometer covering the frequency range from 2.0 to 26.5 GHz. The exptl. data were analyzed using the programs XIAM and BELGI-Cs-hyperfine. Because the internal rotor axis accidentally lies along the principal a-axis of inertia, the rho axis system and the principal axis system coincide, enabling a direct comparison of the fits. With the program XIAM, the rotational constants A = 8631.1629(12), B = 3342.19750(43), and C = 2445.73846(42) MHz were obtained. Torsional splittings due to internal rotation of the Me group were observed, leading to the determination of the V3 potential of 245.92445(31) cm-1. Hyperfine splittings arising from the nuclear quadrupole coupling of the 14N nucleus could be resolved, and the quadrupole coupling constants χaa = 1.4159(49) and χbb – χcc = 4.1622(86) MHz were found.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Synthesis of furan amines and their catalytic conversion into five-membered nitrogenous heterocycles》. Authors are Shuikin, N. I.; Petrov, A. D.; Glukhovtsev, V. G.; Bel’skii, I. F.; Skobtsova, G. E..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Category: chiral-oxygen-ligands. Through the article, more information about this compound (cas:616-43-3) is conveyed.

CH2:CHCHO added to sylvan in AcOH in the presence of hydroquinone at 40° gave after 2 hrs. 65% 2-methyl-5-(3-oxopropyl)furan, b4 58°, n20D 1.4762, d20 1.0360; with 50% H2SO4 as a catalyst, the yield was 43%. The latter catalyst with crotonaldehyde similarly gave 53% 2-methyl-5-(1-methyl-3-oxopropyl)furan, b3 67°, 1.4730, 1.0093, while mesityl oxide gave 75% 2-methyl-5-(1,1-dimethyl-3-oxobutyl)furan, b2 61°, 1.4700, 0.9747. These carbonyl derivatives were hydrogenated in MeOH saturated with NH3 over Raney Ni at 100-50 atm. and 80° and gave: 2-methyl-5-(3-aminopropyl)-furan, b6 82°, 1.4840, 0.9758; 2-methyl-5-(1-methyl-3-amino-propyl)furan, b7 85°, 1.4800, 0.9591; 2-methyl-5-(1,1-dimethyl-3-aminobutyl)furan, b4 75°, 1.4741, 0.9365. The latter was hydrogenated at 250° over 15% Pt-asbestos to 2,4,4-trimethyl-5-butylpyrrolidine, b5 39°, 1.4444, 0.8319. Raman spectra of the products were reported.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Category: chiral-oxygen-ligands. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Analysis of the NMR spectrum of 3-methylpyrrole. Author is Fukui, H.; Shimokawa, S.; Sohma, J.; Twadare, T.; Esumi, N..

Earlier work (F., S., S., 1970) on pyrrole and on its 2-derivatives is extended to 3-methylpyrrole. Observed and simulated spectra are shown for the N-decoupled spectra at 60 MHZ, and for the N-H proton in which the 14N nucleus and Me protous were decoupled and the 5-proton was perturbed. The chem. shills and coupling constants are tabulated. The best simulated spectrum is a 7-spin system. The compound was dissolved in acetone-d, with Me4Si as internal reference

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate