400 mhz instrument

Manufactured by Bruker

Sourced in United States

The Bruker 400 MHz instrument is a high-performance nuclear magnetic resonance (NMR) spectrometer. It is designed to operate at a magnetic field strength of 400 MHz, enabling precise analysis and characterization of chemical compounds and materials.

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Lab products found in correlation

Silica gel 60 f254 plate, by Merck Group (3 mentions) 1260 infinity 2 system, by Agilent Technologies (2 mentions) Robenidine, by Santa Cruz Biotechnology (2 mentions) Spectramax id3, by Molecular Devices (2 mentions) 6520 q tof mass spectrometer, by Agilent Technologies (2 mentions) 240c analyzer, by PerkinElmer (1 mentions) Combiflash, by Teledyne (1 mentions) Jsm 6100 scanning electron microscope, by JEOL (1 mentions) Dsc 60a, by Shimadzu (1 mentions) Lambda 950, by PerkinElmer (1 mentions) Dtg 60h, by Shimadzu (1 mentions) Poly l lysine (pll), by Merck Group (1 mentions) Uv 3101pc spectrophotometer, by Shimadzu (1 mentions) Isolute spe cartridges, by Biotage (1 mentions) Mestrenova, by Mestrelab Research (1 mentions) Avance 3, by Bruker (1 mentions) Tecnai osiris microscope, by Thermo Fisher Scientific (1 mentions) Tga 4000 instrument, by PerkinElmer (1 mentions) Lambda 35 uv vis spectrophotometer, by PerkinElmer (1 mentions) Pyris 1 tga analyzer, by PerkinElmer (1 mentions)

47 protocols using 400 mhz instrument

Synthesis of Buprenorphine Derivatives

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Reagents and solvents
were purchased
from Sigma-Aldrich or Alfa Aesar and used as received. Buprenorphine
(1a) was supplied by the National Institute on Drug Abuse,
Bethesda, Maryland. ¹H and ¹³C NMR spectra were
obtained with a Bruker 400 MHz instrument (¹H at 400 MHz, ¹³C at 100 MHz); δ is given in ppm, J, in Hz, with TMS as an internal standard. ESIMS: microTOF (BRUKER),
EIMS: Fisons Autosampler. Microanalysis: PerkinElmer 240C analyzer.
Column chromatography was performed using RediSep prepacked columns
with a Teledyne Isco CombiFlash instrument. Most ligands were tested
as their hydrochloride salts, prepared by adding 5 equiv of HCl (1
N solution in diethyl ether) to a solution of compound in anhydrous
methanol. Alternatively, the oxalate salt was formed by adding 1 equiv
of oxalic acid in EtOH to the ligand in EtOH. All reactions were carried
out under an inert atmosphere of nitrogen unless otherwise indicated.
All compounds were >95% pure, as determined by microanalysis. A
representative
synthesis is reported here.

Cueva J.P., Roche C., Ostovar M., Kumar V., Clark M.J., Hillhouse T.M., Lewis J.W., Traynor J.R, & Husbands S.M. (2015). C7β-Methyl Analogues of the Orvinols: The Discovery of Kappa Opioid Antagonists with Nociceptin/Orphanin FQ Peptide (NOP) Receptor Partial Agonism and Low, or Zero, Efficacy at Mu Opioid Receptors. Journal of Medicinal Chemistry, 58(10), 4242-4249.

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Comprehensive Analytical Characterization of Novel Compounds

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Powder X-ray diffraction (PXRD) patterns were recorded with a BRUKER D8 advance diffractometer system with CuKα1 radiation (λ = 1.5406 Å, 40 kV, 40 mA) over the interval 3–60°/2θ. Thermo gravimetric analysis-differential scanning calorimetry (TG-DSC) was conducted on TGA/DSC³⁺ equipment under a flow of nitrogen (20 mL/min) at a scan rate of 10 °C/min from 40 to 400 °C. Fourier transform infrared spectroscopy (FT-IR) was performed with a Bruker EQUINOX 55 FT-IR spectrometer (Billerica, MA, USA). A total of 64 scans were collected over a range of 4000–400 cm⁻¹ with a resolution of 0.2 cm⁻¹ for each sample. A Jeol JSM-6100 scanning electron microscope (SEM, Akishima, Japan) was used to obtain photomicrographs. Samples were mounted on a metal stub with adhesive tape and coated under a vacuum with platinum. Nuclear magnetic resonance (¹H-NMR) was recorded using a Bruker 400 MHz instrument using DMSO-d⁶ as a solvent and TMS as an internal standard. Single crystal X-ray diffraction (SXRD) data were collected by Rigaku AFC-10/Saturn 724-CCD diffractometer (Tokyo, Japan) equipped with a graphite-monochromatized MoKa radiation (0.71073 Å) up to a 2 h limit of 50.0° at room temperature (25 °C).

Xu J., Gao W., Zhang Q, & Ning L. (2023). Cocrystallization of Progesterone with Nitrogen Heterocyclic Compounds: Synthesis, Characterization, Calculation and Property Evaluation. Molecules, 28(10), 4242.

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Characterization of Synthesized 4(1H)-Quinolone-3-Diarylethers

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Anhydrous solvents and reagents were purchased
from various fine chemical suppliers and were used without further
purification. Inert atmosphere operations were conducted under argon
in flame-dried glassware. ¹H NMR spectra were taken on
a Bruker 400 MHz instrument. Data reported were calibrated to internal
TMS (0.0 ppm) for all solvents and are reported as follows: chemical
shift, multiplicity (bs, broad singlet; s, singlet; d, doublet; t,
triplet; q, quartet; and m, multiplet), coupling constant, and integration.
High-resolution mass spectrometry (HRMS) using electrospray ionization
was performed by the Portland State University BioAnalytical Mass
Spectrometry Facility. Final compounds were judged to be >95% pure
by HPLC analysis using an HP1100 HPLC at 254 nm with Phenomenex Luna
C8(2) reverse phase column (5 mm, 50 mm × 2 mm i.d) at 40 °C
and eluted with methanol/water with 0.5% TFA and acetonitrile/water
with 0.5% TFA at 0.4 mL/min. Further information is provided in the Supporting Information accompanying this report
in which we have employed this separation system to characterize the
relative hydrophobicity for each of the synthesized 4(1H)-quinolone-3-diarylethers (i.e., retention time) and correlated
these results to cLogP values calculated with ChemDraw Ultra software
(Cambridgesoft, version 12).

Nilsen A., Miley G.P., Forquer I.P., Mather M.W., Katneni K., Li Y., Pou S., Pershing A.M., Stickles A.M., Ryan E., Kelly J.X., Doggett J.S., White K.L., Hinrichs D.J., Winter R.W., Charman S.A., Zakharov L.N., Bathurst I., Burrows J.N., Vaidya A.B, & Riscoe M.K. (2014). Discovery, Synthesis, and Optimization of Antimalarial 4(1H)-Quinolone-3-Diarylethers. Journal of Medicinal Chemistry, 57(9), 3818-3834.

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Comprehensive Characterization of FTPA

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The ¹H and ¹³C-NMR spectra were conducted in CDCl₃/d₆-DMSO using a Bruker 400 MHz instrument. MALDI-TOF MS spectra were measured on Waters Q-Tof Premier mass spectrometry. The Differential Scanning Calorimeter (DSC) and Thermogravimetric analysis (TGA) was performed on Shimadzu DSC-60A and Shimadzu DTG-60H at a heating rate of 10 °C min⁻¹ under nitrogen atmosphere, respectively. The absorbance spectra were measured by a UV-vis spectrophotometer with an integrating sphere (PerkinElmer, Lambda 950). Theoretical calculations were carried out with a Gaussian 09 D.01 package using b3lyp/6–31 g(d, p) method. ¹H and ¹³C-NMR spectra, TGA, UV and CV characterization of FTPA were showed in Supplementary Figs. 31–39 and Supplementary Table 4.

Li M., Sun R., Chang J., Dong J., Tian Q., Wang H., Li Z., Yang P., Shi H., Yang C., Wu Z., Li R., Yang Y., Wang A., Zhang S., Wang F., Huang W, & Qin T. (2023). Orientated crystallization of FA-based perovskite via hydrogen-bonded polymer network for efficient and stable solar cells. Nature Communications, 14, 573.

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Cationic Gold Nanoparticle Synthesis and Characterization

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Cationically-functionalized gold nanoparticles were synthesized according to standard methods.[33 (link)] Characterization by TEM indicated a 7 nm core, and an overall diameter of 11 nm. The ligand shell contained ~200 cationic ligands (N,N,-trimethyl(11 mercaptoundecyl) ammonium chloride) and 300 hydrophobic (1-mercaptoundane) ligands.
Poly-l-lysine (PLL), of nominal molecular weight 20,000 g/ mol, was purchased from Sigma-Aldrich (catalog number P7890, Mv in the range 15,000–30,000 g/mol) and used directly to create cationic surface regions. The same PLL was modified by the attachment of 2300 g/mol -molecular weight polyethylene glycol (PEG) chains to produce a PLL-PEG graft copolymer for the surface brush. We targeted functionalization of about one third of the amines on the PLL, based on reports[29 , 31 (link)] and our own confirmation[32 (link)] that a copolymer of this composition, when adsorbed on negative surfaces, prevents bacteria and protein adsorption by formation of a PEG brush. Copolymer synthesis followed published methods.[29 , 30 ] The composition of the graft copolymer was assessed by ¹H NMR in D₂O using a Bruker 400 mHz instrument. Comparison of the lysine side chain peak at 2.909 ppm and the PEG peak at 3.615 ppm revealed functionalization of 34% of the PLL amines.

Fang B., Jiang Y., Nüsslein K., Rotello V.M, & Santore M.M. (2014). Antimicrobial Surfaces Containing Cationic Nanoparticles: How Immobilized, Clustered, and Protruding Cationic Charge Presentation Affects Killing Activity and Kinetics. Colloids and surfaces. B, Biointerfaces, 125, 255-263.

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Rhodamine B Synthesis and Characterization

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Rhodamine B, phosphorus oxychloride and 3-amino phenol were purchased from Sigma-Aldrich Pvt. Ltd. (India). Unless mentioned otherwise, materials were obtained from commercial suppliers and were used without further purification. Solvents were dried according to the standard procedures. Elix Millipore water was used throughout all experiments. ¹H and ¹³C NMR spectra were recorded on a Bruker 400 MHz instrument. For NMR spectra, DMSO-d₆ and for NMR titration DMSO-d₆ and D₂O were used as solvent using TMS as an internal standard. Chemical shifts are expressed in δ ppm units and ¹H–¹H and ¹H–C coupling constants in Hz. The mass spectrum (HRMS) was carried out using a micromass Q-TOF Micro^TM instrument by using methanol as a solvent. Fluorescence spectra were recorded on a Perkin Elmer Model LS 55 spectrophotometer. UV spectra were recorded on a SHIMADZU UV-3101PC spectrophotometer. The following abbreviations are used to describe spin multiplicities in ¹H NMR spectra: s = singlet; d = doublet; t = triplet; m = multiplet.

Sarkar H.S., Ghosh A., Das S., Maiti P.K., Maitra S., Mandal S, & Sahoo P. (2018). Visualisation of DCP, a nerve agent mimic, in Catfish brain by a simple chemosensor. Scientific Reports, 8, 3402.

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Analytical LC-MS Protocol for Compound Purification

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Cell culture media and reagents were obtained from Life Technologies, Sigma-Aldrich (Poole, Dorset, UK), LGC (Teddington, Middlesex, UK), and GE Healthcare, Little Chalfont, Buckinghamshire, UK. All other materials were sourced as indicated below. Unless otherwise stated, reagents and solvents for chemical synthesis were readily available from commercial suppliers.
Analytical LC-MS was performed using a Waters ZQ instrument and purity assessed using a diode array detector. Chromatography was performed using a Phenomenex Gemini 5.0 × 3.0 mm, 5 µm, C₁₈ column with a flow rate 1 mL/min using solvents A and solvent B according to the following gradient: Solvents: A: 0.1% v/v formic acid/water; B: 0.1% v/v form ic acid/MeCN; % B: ramping from 5% B to 95% B between 0 min and 3.5 min and then continuing at 95% B for 3.5–5 min.
Compounds were typically purified by standard flash column chromatography using BDH silica gel, purchased from VWR, or using a Flash Master Personal with Isolute SPE cartridges, purchased from Biotage. Where necessary, reversed phase preparative LC-MS was performed using the Waters ZQ instrument. The structures and purities of compounds were assigned using analytical LC-MS and ¹H NMR. ¹H NMR spectra were run on a Bruker 400 MHz instrument and spectra were analysed using MestReC. Chemical shifts are given in ppm and coupling constants (J) are quoted in Hz.

Zhang J., Chen J., Zuo J., Newton G.K., Stewart M.R., Perrior T.R., Garrod D.R, & Robinson C. (2018). Allergen Delivery Inhibitors: Characterisation of Potent and Selective Inhibitors of Der p 1 and Their Attenuation of Airway Responses to House Dust Mite Allergens. International Journal of Molecular Sciences, 19(10), 3166.

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Synthesis and Characterization of Methyl(2'S)-2'-[(7aS)-2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridine-5-yl]-2'-(2-chlorophenyl))acetate Bisulfate

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Example 3

In a four necked round bottomed flask, under nitrogen atmosphere, 1750 ml of acetone and 70 gm of Methyl(S)-2-(2-chlorophenyl)-2-oxo-2,4,5,6,7,7a-hexahydrothieno[3,2-c]-pyridin-5-yl)acetate isomeric mixture (Ratio of (7aS,2′S)/(7aR,2′S)-isomers=51.42:47.48) were added. It was cooled to around 5° C. and 20.8 gm of sulfuric acid was added slowly. After Sulfuric acid addition, stirred at about 20-30° C. temperature. Filtered and dried under reduced pressure to obtain 84 gm of Methyl(2′S)-2′-[(7aS)-2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridine-5-yl]-2′-(2-chlorophenyl))acetate bisulfate. Yield=93%; Purity by HPLC=99.5%, Ratio of isomers by Chiral HPLC=99.8:0.2.

¹H-NMR (DMSO-d₆) spectra collected on a BRUKER 400 MHz instrument has shown values given in table 3 corresponding to structure of formula IIA hydrogen sulphate below:

[Figure (not displayed)]

TABLE 3

Chemical shift valueAssignment (Multiplicity^#,

(δ/ppm)Number of protons, Position*)

1.69-1.79(m1H, a)

2.45-2.52(m, 1H, b)

3.06-3.08(m, 2H, c)

3.72(s.3H, d)

3.92-3.95(d, 1H, e)

4.39-4.42(d, 1H, f)

4.63-4.68(m, 1H, g)

5.43(s, 1H, h)

6.26(brs, 2H, i)

6.45(s, 1H, j)

7.46-7.60(m, 4H, k)

^#m-multiplet, s-singlet, d-doublet, brs-broad singlet

US10105353B2. Anti-thrombotic compounds (2018-10-23). IPCA LABORATORIES LIMITED [IN]. Inventors: Ashok Kumar [IN], Satish Rajanikant Soudagar [IN], Nellithanath Thankachen Byju [IN], Gaurav Sahal [IN], Arpana Prashant Mathur [IN], Sanjay Pandurang Gawade [IN], Dinesh Kanji Bhadra [IN], Devki Moje [IN].

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HSQC NMR Spectroscopy for Organic Compounds

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Samples of around 50 mg were dissolved in 600 μL DMSO-d₆ (providing NMR sample solutions with concentrations of around 83 mg/mL); chromium acetyl acetonate was added as spin-relaxing agent at a final concentration of ca. 1.5–1.75 mg/mL. Heteronuclear single quantum coherence (HSQC) spectra were recorded at 27 °C on a Bruker 400 MHz instrument (Billerica, MA, USA) equipped with TopSpin 2.1 software. The Bruker hsqcetgp pulse program in DQD acquisition mode was used with: NS = 32; TD = 2048 (F2), 512 (F1); SW = 15.0191 ppm (F2), 149.9819 ppm (F1); O2 (F2) = 2000.65 Hz, O1 (F1) = 7545.96 Hz; D1 = 2 s; CNST2 (¹J(C-H) = 145; acquisition time F2 channel = 85.1968 ms, F1 channel = 8.4818 ms; snf pulse length of the 90°. High power pulse P1 was optimised for each sample.
NMR data were processed with MestreNova (Version 8.1.1, Mestrelab Research, Santiago de Compostela, Spain) by using a 60°-shifted square sine-bell apodisation window; after Fourier transformation and phase correction, a baseline correction was applied in both dimensions. Spectra were referenced to the residual signals of DMSO-d₆ (2.49 ppm for ¹H and 39.5 ppm for ¹³C spectra).

Ebrahimi Majdar R., Ghasemian A., Resalati H., Saraeian A., Crestini C, & Lange H. (2019). Facile Isolation of LCC-Fraction from Organosolv Lignin by Simple Soxhlet Extraction. Polymers, 11(2), 225.

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NMR Analysis of Enamine Compounds

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Original samples of ZINC901391520, ZINC82473428 and ZINC89254160 from Enamine used in the fragment screen were dissolved in d₆-DMSO and analyzed by ¹H and ¹³C NMR on a Bruker 400 MHz instrument with Avance III electronics. Data was obtained at ambient temperature (ca. 25°C) collecting 64 scans for proton experiments and 1024 scans for carbon experiments. Raw data was processed and reports created using ACD Spectrus software.

Schuller M., Correy G.J., Gahbauer S., Fearon D., Wu T., Díaz R.E., Young I.D., Martins L.C., Smith D.H., Schulze-Gahmen U., Owens T.W., Deshpande I., Merz G.E., Thwin A.C., Biel J.T., Peters J.K., Moritz M., Herrera N., Kratochvil H.T., Aimon A., Bennett J.M., Neto J.B., Cohen A.E., Dias A., Douangamath A., Dunnett L., Fedorov O., Ferla M.P., Fuchs M., Gorrie-Stone T.J., Holton J.M., Johnson M.G., Krojer T., Meigs G., Powell A.J., Rangel V.L., Russi S., Skyner R.E., Smith C.A., Soares A.S., Wierman J.L., Zhu K., Jura N., Ashworth A., Irwin J., Thompson M.C., Gestwicki J.E., von Delft F., Shoichet B.K., Fraser J.S, & Ahel I. (2020). Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking. bioRxiv.

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