scholarly journals 1D “Spikelet” Projections from Heteronuclear 2D NMR Data—Permitting 1D Chemometrics While Preserving 2D Dispersion

Metabolites ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 16 ◽  
Author(s):  
Maryam Tabatabaei Anaraki ◽  
Wolfgang Bermel ◽  
Rudraksha Dutta Majumdar ◽  
Ronald Soong ◽  
Myrna Simpson ◽  
...  
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
2D Nmr ◽  
Complex Samples ◽  
Software Packages ◽  
Nmr Data ◽  
Wide Range ◽  
Spectral Dispersion ◽  
Living Organisms

Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for the non-targeted metabolomics of intact biofluids and even living organisms. However, spectral overlap can limit the information that can be obtained from 1D 1H NMR. For example, magnetic susceptibility broadening in living organisms prevents any metabolic information being extracted from solution-state 1D 1H NMR. Conversely, the additional spectral dispersion afforded by 2D 1H-13C NMR allows a wide range of metabolites to be assigned in-vivo in 13C enriched organisms, as well as a greater depth of information for biofluids in general. As such, 2D 1H-13C NMR is becoming more and more popular for routine metabolic screening of very complex samples. Despite this, there are only a very limited number of statistical software packages that can handle 2D NMR datasets for chemometric analysis. In comparison, a wide range of commercial and free tools are available for analysis of 1D NMR datasets. Overtime, it is likely more software solutions will evolve that can handle 2D NMR directly. In the meantime, this application note offers a simple alternative solution that converts 2D 1H-13C Heteronuclear Single Quantum Correlation (HSQC) data into a 1D “spikelet” format that preserves not only the 2D spectral information, but also the 2D dispersion. The approach allows 2D NMR data to be converted into a standard 1D Bruker format that can be read by software packages that can only handle 1D NMR data. This application note uses data from Daphnia magna (water fleas) in-vivo to demonstrate how to generate and interpret the converted 1D spikelet data from 2D datasets, including the code to perform the conversion on Bruker spectrometers.

Targeting the Lowest Concentration of a Toxin That Induces a Detectable Metabolic Response in Living Organisms: Time-Resolved In Vivo 2D NMR during a Concentration Ramp

2020 ◽  
Vol 92 (14) ◽  
pp. 9856-9865
Author(s):  
Daniel Lane ◽  
Wolfgang Bermel ◽  
Paris Ning ◽  
Tae-Yong Jeong ◽  
Richard Martin ◽  
...  
Keyword(s):  
Metabolic Response ◽  
2D Nmr ◽  
Time Resolved ◽  
Living Organisms

scholarly journals ISOLASI SENYAWA ALKALOID TURUNAN FUROKUINOLIN DARI RANTING Toddalia asiatica L. DAN UJI AKTIVITAS ANTIKANKER

2019 ◽  
Vol 3 (2) ◽  
pp. 102
Author(s):  
Mulyadi Tanjung ◽  
Devina Oktari Rahayu ◽  
Tjitjik Srie Tjahjandarie
Keyword(s):  
Anticancer Activity ◽  
Cancer Cells ◽  
1H Nmr ◽  
13C Nmr ◽  
Room Temperature ◽  
Spectroscopic Analysis ◽  
2D Nmr ◽  
Activity Test ◽  
Key Word ◽  
Toddalia Asiatica

AbstrakToddalia asiatica merupakan tumbuhan perdu yang tersebar di Afrika, Asia, Madagascar, dan Australia (Hu et al., 2015). Senyawa metabolit sekunder yang ditemukan tumbuhan Toddalia asiatica L. adalah alkaloid. Ekstraksi senyawa alkaloid dari tumbuhan Toddalia asiatica L. dengan cara maserasi menggunakan pelarut metanol pada suhu kamar. Proses isolasi dilakukan melalui fraksinasi dan pemurnian menggunakan kromatografi kolom gravitasi, dan kromatografi radial. Hasil isolasi yang didapatkan merupakan senyawa alkaloid turunan furokuinolin yaitu skimmianin. Struktur senyawa alkaloid turunan furokuinolin yang  diketahui melalui analisa hasil spektroskopi UV, IR, 1D NMR (1H-NMR dan 13C-NMR),  serta 2D NMR (HMBC dan HMQC) dan uji aktivitas antikanker terhadap sel kanker murin leukemia P-388. Kata kunci : Alkaloid turunan furokuinolin, skimmianin, Toddalia asiatica L., antikanker AbstractToddalia asiatica L. is a bushy plant that spreads in Africa, Asia, Madagascar, and Australia (Hu et al., 2015). The secondary metabolite compound found in Toddalia asiatica L. is alkaloid. Extraction of alkaloid compounds from Toddalia asiatica L. by maceration using methanol at room temperature. The isolation process is diluted by fractionation and purification using column chromatography of gravity and radial chromatography. The result  of isolation is an alkaloid compound derived furokuinolin, skimmianin. The structure of alkaloid compounds derived from furokuinolin known through spectroscopic analysis including UV, IR, 1D NMR (1H-NMR and 13C-NMR), and 2D NMR (HMBC and HMQC) and the anticancer activity test against the cancer cells murine P-388.Key word :    Alkaloid  compound  derived  furokuinolin,  skimmianin,  Toddalia asiatica L., anticancer

scholarly journals Metabolit Utama Metilripariokhromen-A, Senyawa Bioaktif dalam Daun Eupatorium Riparium Reg. dalam Urin Tikus Jantan

2018 ◽  
Vol 14 (1) ◽  
pp. 11
Author(s):  
Subagus Wahyuono ◽  
Charles S. Vairappan ◽  
Datin Maryati Mohd. ◽  
Vera Fauziati ◽  
Purwantiningsih Purwantiningsih ◽  
...  
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Per Oral

Metilripariokhromene-A (MRC) (1) adalah senyawa bioaktif yang diisolasi dari daun Eupatorium riparium Reg. hasil koleksi Taman Nasional G. Merapi. MRC diisolasi dari ekstrak kloroform daun dengan metoda bioassay (BST) guided isolation. MRC mempunyai efek diuretik, menurunkan tekanan darah, dan mengeluarkan mineral dari tubuh. Efek ini juga ditunjukan oleh furosemide yang secara klinis telah digunakan sebagai diuretik. MRC merupakan senyawa khromen yang mempunyai 2 gugus –OCH3 pada cincin aromatiknya, secara in vivo kemungkinan mengalami demetilasi memberikan gugus fenolik (-OH) yang bersifat antiseptik. Penelitian ini dimaksudkan untuk mengetahui efek diuretik dibandingkan dengan furosemide, mengisolasi dan mengidentifikasi metabolit utama yang terdapat dalam urin, dan kemungkinan MRC dapat digunakan sebagai obat anti-infeksi pada saluran kemih. Ekstrak n-hexana (81% MRC) (1,25 g/Kg BW) secara per oral diberikan kepada tikus jantan (+ 200 g), dan furosemide juga diberikan sebagai kontrol positif untuk diuretik. Urin selama 48 jam dikumpulkan, dipartisi dengan EtOAc selama 15 menit sehingga diperoleh fraksi EtOAc. Fraksi EtOAc difraksinasi, dan metabolit utama yang terdapat dalam fr. 4-5, dan fr. 6-7 dipisahkan dengan KLT preparatif. Identifikasi struktur kimia metabolit utama dilakukan berdasarkan atas data 1H- dan 13C-NMR. Efek diuretik dari ekstrak n-heksana (1,25 g / kg bb) sebanding dengan furosemid (8,83 mL/ tikus vs 8,70 mL/ tikus selama 24 jam). Data 1H- dan 13C-NMR dari fr 4-5 menunjukkan bahwa tidak ada perubahan besar dalam penampilan spektrum 1H- dan 13C-NMR dibandingkan dengan MRC, kecuali bahwa gugus 1 -OCH3 didemetilasi menjadi demetil MRC (2) . Berdasarkan eksperimen HMBC dan HMQC, -OCH3 di C-8 adalah yang demetilasi. Data 1H-NMR dari fr. 6-7 mirip dengan fr. 4-5, demetilasi satu-OCH3 grup pada C-8 tetapi hubungan eter dalam sistem ring furan rusak untuk memberikan 2 struktur tentatif (3 dan 4).

scholarly journals THE PORIFERASTA COMPOUND-5,22E,25-TRIEN-3-Oβ FROM Clerodendrum paniculatum LEAF AS INDUCER AGENT OF SYSTEMIC RESISTANCE ON RED CHILLI PLANT Capsicum annuum L FROM CUCUMBER MOSAIC VIRUS (CMV

2010 ◽  
Vol 9 (3) ◽  
pp. 487-490
Author(s):  
Weny Musa ◽  
Hersanti Hersanti ◽  
Achmad Zainuddin ◽  
Roekmi-ati Tjokronegoro
Keyword(s):  
Cucumber Mosaic Virus ◽  
Mosaic Virus ◽  
Capsicum Annuum ◽  
1H Nmr ◽  
13C Nmr ◽  
Spectroscopic Data ◽  
2D Nmr ◽  
Systemic Resistance ◽  
Inhibition Activity ◽  
Chilli Plant

The poriferasta-5.22E.25-trien-3β-ol compound of leaves of this plant Clerodendrum paniculatum has activity as an inducer agent of plant systemic resistance of red plant toward Cucumber Mosaic Viruses (CMV), the inhibition activity compound shows 82% inhibition activity at 300 ppm. The structure of these compound were determined on the basis of spectroscopic data including UV, IR, 1H-NMR, 13C-NMR and 2D-NMR   Keywords: Poriferasta-5.22E.25-trien-3β-ol, Clerodendrum paniculatum, induction of systemic resistance, CMV

Two New Chalcone Glycoside Compounds from Viburnum lantana (Family Caprifoliaceae) and Antioxidant Activity of its Hydroalcoholic Extract

2019 ◽  
Vol 16 (2) ◽  
pp. 93-98
Author(s):  
Ali Shafaghat ◽  
Mohammad Shafaghatlonbar
Keyword(s):  
Antioxidant Activity ◽  
Ir Spectra ◽  
1H Nmr ◽  
13C Nmr ◽  
Natural Antioxidants ◽  
2D Nmr ◽  
Antioxidant Property ◽  
Hydroalcoholic Extract ◽  
First Time

In the present study, two novel chalcone glycosides, trans-3-ethoxy-4-O-(glucopyranoside) -2', 3', 4', 5', 6' -pentahydroxy chalcone (compound 1) and trans-3-methoxy-4-O-(glucopyranoside) -2', 3', 4', 5', 6' -pentahydroxy chalcone (compound 2) have been isolated from the leaves of Viburnum lantana L. The structures were elucidated by using 1H-NMR, 13C-NMR, 2D-NMR such as HMQC, HMBC and NOE experiments and UV-Vis, MS and IR spectra. The antioxidant property of hydroalcoholic extract was evaluated by DPPH style. The results revealed that the leave extract possesses significant antioxidant activity (IC50 = 52 µg/mL). This study indicates that hydroalcoholic extract of the leaves from this species is an important source of chalcone and flavonoid derivatives, as well as of useful natural antioxidants. These chalcone glycoside compounds were isolated for the first time from V. lantana leaves.

scholarly journals ISOLASI KUMARIN DARI KULIT BUAH LIMAU SUNDAI (Citrus nobilis Lour)

2017 ◽  
Vol 18 (02) ◽  
pp. 137-145
Author(s):  
Melindra Mulia
Keyword(s):  
Melting Point ◽  
Ir Spectra ◽  
Ethyl Acetate ◽  
1H Nmr ◽  
Column Chromatography ◽  
13C Nmr ◽  
Ethyl Acetate Extract ◽  
2D Nmr ◽  
White Needle ◽  
Pure White

Coumarin has been isolated and characteritated from rind of  Citrus nobilis Lour by maseration methode with methanol. After fractionation by n-hexane and ethyl acetate, collected the phase ethyl acetate which positive of coumarin. From ethyl acetate extract coumarin have been isolated by column chromatography. The isolation results was obtain 2,159 g of pure white needle-shape crystalline with the melting point of 126,2-127,60C. Structure of the isolated coumarine was elucidated by spectroscopic methodes, UV-Vis,13C-NMR, 1H-NMR, 2D-NMR (DEPT/HSQC, COSY, NOESY, HMBC) and IR spectra. Based on the spectra data the isolated coumarine is marmin.

scholarly journals Synthesis of new optically pure isoxazolines via 1,3-dipolar cycloaddition of nitrile oxides with allyl esters derived from eugenol

2016 ◽  
Vol 12 (4) ◽  
pp. 4333-4337 ◽  
Author(s):  
Ghada Lahouar ◽  
Amira Bahy ◽  
Ridha Touati ◽  
Bechir Ben hassine
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Chemical Structure ◽  
2D Nmr ◽  
Dipolar Cycloaddition ◽  
Nmr Analysis ◽  
Allyl Ester ◽  
Optically Pure ◽  
Tof Ms ◽  
Allyl Esters

1,3-dipolar cycloaddition of arylnitrile oxides with allyl ester prepared from eugenol afforded new chiral isoxazolines in good yields. The chemical structure of this compounds was characterized by 1H NMR,13C NMR, 2D NMR and TOF-MS analysis. All the cycloadducts were obtained through a regiospecific and stereospecific pathway and all cases, only one isomer was isolated, as established by unambiguous NMR analysis

scholarly journals 1D AND 2D NMR STUDIES OF BENZYL O–VANILLIN

2010 ◽  
Vol 8 (3) ◽  
pp. 411-417 ◽  
Author(s):  
Mohammed Hadi Al–Douh ◽  
Shafida Abd Hamid ◽  
Hasnah Osman
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Benzyl Bromide ◽  
2D Nmr ◽  
Coupling Constants ◽  
Nmr Studies

The reaction of o-vanillin A with benzyl bromide B2 in acetone as the solvent and K2CO3 as a base in the presence of tetra-n-butylammonium iodide (TBAI) as catalyst formed benzyl o-vanillin, C. The complete assignments of C using PROTON, APT, DEPT-135, COSY, NOESY, HMQC and HMBC NMR in both CDCl3 and acetone-d6 are discussed, and the coupling constants J are reported in Hertz (Hz).     Keywords: 1H NMR; 13C NMR; 2D NMR; Benzyl o-Vanillin

scholarly journals Isolation of terpenoid compound of n-hexane extract of Marsilea crenata Presl..

2020 ◽  
Vol 4 (2) ◽  
Author(s):  
Burhan Ma'arif ◽  
Mangestuti Agil ◽  
Retno Widyowati
Keyword(s):  
1H Nmr ◽  
Column Chromatography ◽  
13C Nmr ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Hexane Extract ◽  
Pentacyclic Triterpenoid ◽  
Vacuum Column ◽  
Ft Ir

Isolation, identification, and structure elucidation of terpenoid compounds from an n-hexane extract of Marsilea crenata Presl., had been done. The leaves of M. crenata was extracted using n-hexane solvent. The extract then separated with vacuum column chromatography and open column chromatography to obtain the isolate. Furthermore, the isolate was identified and elucidated using UV-Vis, FT-IR, 1H-NMR, 13C- NMR, and 2D-NMR (COSY, HMQC, and HMBC). The identification and elucidation of the isolated structure from an n-hexane extract of M. crenata leaves indicate the isolate was a pentacyclic triterpenoid. 

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