scholarly journals Isolation of Khusimol from the Root of Vetiver (Vetiveria zizanioides L. Nash) Grown in Samarang – Garut and the Study of its Profile after Harvesting

2021 ◽  
Vol 11 (2) ◽  
pp. 3549-3559
Keyword(s):  
Essential Oil ◽  
1H Nmr ◽  
Column Chromatography ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Molecular Formula ◽  
Harvest Time ◽  
Target Compound ◽  
Vetiveria Zizanioides ◽  
Nmr Data

Vetiver oil is a type of essential oil extracted from the vetiver plant's roots. Vetiver oil is commonly used as a major odor contributor in the fragrance and aromatherapy industry. This study aimed to isolation khusimol compound from vetiver oil, which will be used as a marker and determine khusimol content in various drying times after harvesting. The target compound was found in the combination of fraction 3 (GF-3). Furthermore, GF-3 was subfractionated by classical column chromatography. Structure elucidation of isolate X was performed by NMR. 1H-NMR and 13C-NMR data of isolate X as the same as 1H-NMR and 13C-NMR data of khusimol compound in literature. Molecular formula of khusimol C15H24O. Khusimol content in extract with various drying times after harvest time 0 hr, 6 hr, 12 hr, 24 hr, 36 hr and 48 hr were 1.95 ± 0.02; 2.15 ± 0.02; 2.30 ± 0.03; 2.81 ± 0.01; 1.72 ± 0.03 and 1.38 ± 0.02 mg/100 g. The odor contributor compound was khusimol (C15H24O). The highest khusimol content was revealed by vetiver extract, which drying for 24 hr after harvest. Drying vetiver more than 24 hr could reduce khusimol content.

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. 

scholarly journals Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data

2020 ◽  
Author(s):  
Matevž Pesek ◽  
Andraž Juvan ◽  
Jure Jakoš ◽  
Janez Košmrlj ◽  
Matija Marolt ◽  
...  
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Organic Molecules

scholarly journals 6-[1-Acetyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-yl]-2(3H)-benzoxazolone

Molbank ◽  
10.3390/m1021 ◽  
2018 ◽  
Vol 2018 (4) ◽  
pp. M1021
Author(s):  
Yordanka Ivanova ◽  
Antonya Todorova ◽  
Christo Chanev ◽  
Ognyan Petrov
Keyword(s):  
Acetic Acid ◽  
Hydrazine Hydrate ◽  
1H Nmr ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Title Compound ◽  
Target Compound

The title compound, 6-[1-acetyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2(3H)-benzoxazolone, was synthesized by condensation of 6-[3-(4-methoxyphenyl)-2-propenoyl]-2(3H)-benzoxazolone (1) and hydrazine hydrate in acetic acid in 84% yield. The structure of the target compound was confirmed using 1H-NMR, 13C-NMR, IR, MS, and elemental analysis.

scholarly journals DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

2020 ◽  
Author(s):  
Alexander Howarth ◽  
Kristaps Ermanis ◽  
Jonathan Goodman
Keyword(s):  
1H Nmr ◽  
Open Source Software ◽  
Processing Speed ◽  
Structure Elucidation ◽  
Structural Information ◽  
Fold Increase ◽  
Structural Uncertainty ◽  
Large Sets ◽  
Nmr Data ◽  
Objective Model

<div> <p>A robust system for automatic processing and assignment of raw 13C and 1H NMR data DP4-AI has been developed and integrated into our computational organic molecule structure elucidation workflow. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. Methods for NMR peak picking using objective model selection and algorithms for matching the calculated 13C and 1H NMR shifts to peaks in noisy experimental NMR data were developed. DP4-AI achieved a 60-fold increase in processing speed, and near-elimination of the need for scientist time, when rigorously evaluated used a challenging test set of molecules. DP4-AI represents a leap forward in NMR structure elucidation and a step-change in the functionality of DP4. It enables high-throughput analyses of databases and large sets of molecules, which were previously impossible, and paves the way for the discovery of new structural information through machine learning. This new functionality has been coupled with an intuitive GUI and is available as open-source software at https://github.com/KristapsE/DP4-AI.</p> </div> <br>

scholarly journals Structure Elucidation of an Pentacyclic Triterpenoid and Phenolic from Steam Bark of Vitex Pubescens Vahl

2019 ◽  
Vol 1 (1) ◽  
pp. 68-74
Author(s):  
Lenny Anwar
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Betulinic Acid ◽  
Spectroscopic Data ◽  
Structure Elucidation ◽  
Stem Bark ◽  
Hydroxybenzoic Acid ◽  
Pentacyclic Triterpenoid ◽  
Reported Data ◽  
First Time

Pentacyclic triterpenoid, betulinic acid (1) and phenolic, p-hydroxybenzoic acid (2), had been isolated for the first time from the stem bark of Vitex pubescens Vahl. The structure of compounds 1 and 2 was determined based on the interpretation of spectroscopic data including UV, IR, NMR (1H-NMR, 13C-NMR, HMQC, HMBC, COSY) and MS, as well as by comparison with those reported data.

scholarly journals SYNTHESIS OF SECONDARY ALCOHOL COMPOUNDS FROM SAFROLE AND METHYLEUGENOL

2010 ◽  
Vol 3 (3) ◽  
pp. 176-178
Author(s):  
Hanoch J Sohilait ◽  
Hardjono Sastrohamidjojo ◽  
Sabirin Matsjeh
Keyword(s):  
1H Nmr ◽  
Sodium Borohydride ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Mercuric Acetate ◽  
Secondary Alcohol ◽  
Secondary Alcohols ◽  
In Situ Reduction

Synthesis of secondary alcohols compound from safrole and methyleugenol has been achieved through conversion of allyl group to alcohol.The reaction of safrole and methyleugenol with mercuric acetate in aqueous tetrahydrofuran, followed by in situ reduction of the mercurial intermediate by alkaline sodium borohydride produced secondary alcohol namely safryl alcohol (71.25%) and methyleugenil alcohol (65.56%). The structure elucidation of these products were analyzed by FTIR, 1H-NMR, 13C-NMR and MS.   Keywords: Secondary alcohols; safrole; methyleugenol

scholarly journals DP4-Assisted Structure Elucidation of Isodemethylchodatin, a New Norlichexanthone Derivative Meager in H-Atoms, from the Lichen Parmotrema tsavoense

Molecules ◽  
2019 ◽  
Vol 24 (8) ◽  
pp. 1527 ◽  
Author(s):  
Thuc-Huy Duong ◽  
Mehdi A. Beniddir ◽  
Joël Boustie ◽  
Kim-Phi-Phung Nguyen ◽  
Warinthorn Chavasiri ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
13C Nmr ◽  
Structure Elucidation ◽  
Methoxy Group ◽  
Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Nmr Data ◽  
Phytochemical Investigation ◽  
Integrated Interpretation ◽  
Foliose Lichen

A phytochemical investigation of the foliose lichen Parmotrema tsavoense (Krog and Swinscow) Krog and Swinscow (Parmeliaceae) resulted in the isolation of a new trichlorinated xanthone, isodemethylchodatin. The structure elucidation of this new norlichexanthone derivative proved tricky owing to proton deficiency, and to the lack of NMR data of closely related analogues. The structure of this compound was determined based on an integrated interpretation of 13C-NMR chemical shifts, MS spectra, and DP4-based computational chemistry was also performed to provide an independent and unambiguous validation of the determined structure. Isodemethylchodatin represents the first chlorinated lichexanthone/norlichexanthone derivative bearing a methoxy group at C-5.

scholarly journals ANTIOXIDANT ACTIVITY OF 2,6,4’-TRIHYDROXY-4-METHOXY BENZOPHENONE FROM ETHYL ACETATE EXTRACT OF LEAVES OF MAHKOTA DEWA (Phaleria macrocarpa (Scheff.) Boerl.)

2011 ◽  
Vol 11 (2) ◽  
pp. 180-185 ◽  
Author(s):  
Susilawati Susilawati ◽  
Sabirin Matsjeh ◽  
Harno Dwi Pranowo ◽  
Chairil Anwar
Keyword(s):  
Antioxidant Activity ◽  
Ethyl Acetate ◽  
1H Nmr ◽  
Column Chromatography ◽  
13C Nmr ◽  
Ethyl Acetate Extract ◽  
Chemical Constituent ◽  
Traditional Medicines ◽  
Phaleria Macrocarpa ◽  
Spherical Crystal

Mahkota dewa plant (Phaleria macrocarpa (Scheff.) Boerl.) which is included into family of Thymelaeaceae is one of Indonesia's traditional medicines. Chemical constituent has been isolated from ethyl acetate extract of leaves of mahkota dewa. Sample was extracted with methanol, concentrated then extracted by n-hexane, chloroform and ethyl acetate. The ethyl acetate extract was separated and fractionated by column chromatography. The first fraction was purified by TLC preparative and recrystalization. Compound was isolated as red-brown spherical crystal in 8 mg (m.p. 129-131 °C). Its spot gave dark fluoroscence at TLC plate (UV366) with Rf of 0.3 at TLC chromatogram with eluent of n-hexane : ethyl acetate (7:3); 0.6 with n-hexane : ethyl acetate (1:1); 0.9 with -hexane : ethyl acetate (4:6). This compound was dissolved in methanol. Compound was identified by UV, IR, 1H NMR, 13C NMR and NMR 2 dimension (HMQC, COSY, HMBC and DEPT-135) spectroscopic as 2,6,4'-trihydroxy-4-methoxybenzophenon. This compound as well as the ethyl acetate extract showed antioxidant activity on DPPH with IC50 was 10.57 and 101.06 μg/mL, respectively. This compound showed strong antioxidant activity on DPPH, almost to the standard antioxidant activity of quercetin (IC50 of 2.93 μg/mL)

scholarly journals DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

2020 ◽  
Author(s):  
Alexander Howarth ◽  
Kristaps Ermanis ◽  
Jonathan Goodman
Keyword(s):  
1H Nmr ◽  
Open Source Software ◽  
Processing Speed ◽  
Structure Elucidation ◽  
Structural Information ◽  
Fold Increase ◽  
Structural Uncertainty ◽  
Large Sets ◽  
Nmr Data ◽  
Objective Model

<div> <p>A robust system for automatic processing and assignment of raw 13C and 1H NMR data DP4-AI has been developed and integrated into our computational organic molecule structure elucidation workflow. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. Methods for NMR peak picking using objective model selection and algorithms for matching the calculated 13C and 1H NMR shifts to peaks in noisy experimental NMR data were developed. DP4-AI achieved a 60-fold increase in processing speed, and near-elimination of the need for scientist time, when rigorously evaluated used a challenging test set of molecules. DP4-AI represents a leap forward in NMR structure elucidation and a step-change in the functionality of DP4. It enables high-throughput analyses of databases and large sets of molecules, which were previously impossible, and paves the way for the discovery of new structural information through machine learning. This new functionality has been coupled with an intuitive GUI and is available as open-source software at https://github.com/KristapsE/DP4-AI.</p> </div> <br>

Sign in / Sign up

Export Citation Format

Share Document