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Fig. 3. Linear correlation plots between the experimental and calculated 13C in Structurally diverse alkaloids with nine frameworks from Zephyranthes candida and their acetylcholinesterase inhibitory and anti-inflammatory activities

Fig. 3. Linear correlation plots between the experimental and calculated 13C NMR data for four isomers of 1.

Fig. 3. Linear correlations between the scaled calculated and experimental 13C in Phenolics from Archidendron clypearia (Jack) I.C.Nielsen protect SH-SY5Y cells against H O -induced oxidative stress

Fig. 3. Linear correlations between the scaled calculated and experimental 13C NMR chemical shifts and statistical DP4+ parameters for compounds 1–3 (A–C).

Fig. 7. HPTLC chromatograms under white light after anisaldehyde-sulfuric acid derivatization. 1 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 7. HPTLC chromatograms under white light after anisaldehyde-sulfuric acid derivatization. 1 (A): blend of methanol extracts from all rock-rose (Cistus monspeliensis L.) ecotypes samples, 2: 8,15-labdanediol, 3: 8-hydroxylabdan-15-oic acid, 4: 18-methyl ester-clerodan-15-oic acid, 5: myricetin 3,7,4′,5′-tetramethyl ether, and 6: 8-hydroxylabdan-15-oic acid methyl ester. Chemical structures of the metabolites used for co-HPTLC. 8,15-labdanediol (1), 8-hydroxylabdan-15-oic acid (2), 8-hydroxylabdan-15-oic acid methyl ester (3), 18-oic acid methyl ester-clerodan-l5-oic acid (4) and myricetin 3,7,4′,5′-tetramethyl ether (5).

Fig. 6 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 6. HPTLC chromatograms of methanol extracts of ten ecotypes of Cistus monspeliensis L. Cardeu (Ca, 1), Mandas (Ma, 2), Seui (Se, 3), Su Dominariu (Su, 4), Foresta Fontanamela (Fo, 5), Gutturu Mannu (Gu, 6), Portoscuso (Po, 7), Paringianu (Pa, 8), Barbusi (Ba, 9), and Gennargentu (Ge, 10). A: visualized at 366 nm without derivatization, B: bioautography against Fusarium oxysporum.

Fig. 5 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 5. Orthogonal projection to latent structures (OPLS) analysis to correlated chemical profiles of rock-rose (Cistus monspeliensis L.) obtained by 1H NMR (A) and HPTLC (B) and their antifungal activity against Fusarium oxysporum. The antifungal activity are average values (n = 5) measured as inhibition halos (mm).

Fig. 4 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 4. The effect of geographical origin (north, south and central) and altitude on the chemical variation of rock-rose ecotypes (Cistus monspeliensis L.), collected at different regions of Sardinia, Italy. A: Orthogonal projection to latent structures discriminant analysis (OPLS-DA) of rock-rose ecotypes based on 1H NMR data and geographical origins (north, south and central) excluding the samples of Seui (Se) (n = 45). B: OPLS-DA of rock-rose ecotypes based on HPTLC data and geographical origins (North, South and Central) excluding the samples of Barbusi (Ba) (n = 45). C: OPLS analysis based on 1H NMR data and altitudes of the collected locations (expressed as meters above sea level) (n = 50). D: OPLS analysis based on 1H NMR data and altitudes of the collection locations (expressed as meters above sea level) (n = 50). The classes of geographical origins were grouped following Fig. 3: North (Ca, Gu, Po, Su), South (Ba, Ge, Ma, Pa), and Central (Fo) areas of sampling. Ca: Cardeu, Ma: Mandas, Se: Seui, Su: Su Dominnariu, Fo: Foresta fontanamela, Gu: Gutturu Mannu, Po: Portoscuso, Pa: Paringianu, Ba: Barbusi, Ge: Gennangertu.

Fig. 3 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 3. Map of the sampling area of rock-rose (Cistus monspeliensis L.) ecotypes located on Sardenia Island, Italy. The sampling areas are colored as follows: red (North), green (Central); blue (South). North:Cardeu (Ca), Gutturu mannu (Gu), Portoscuso (Po), Seui (Se) and Su Dominariu (Su), south: Barbusi (Ba), Gennargentu (Ge), Mandas (Ma), and Paringianu (Pa). Central area: Foresta Fontanamela (Fo). (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 2 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 2. Average standard error variation for the buckets of 1 H NMR spectra from ten ecotypes of Cistus monspeliensis L.

Fig. 1 in Metabolic variation in Cistus monspeliensis L. ecotypes correlated to their plant-fungal interactions

Fig. 1. Basic chemical structures of labdane and clerodane, and 1H NMR spectra of the leaves of Cistus monspeliensis obtained from (A) Foresta fontanamela and (B) Gennangertu in the range of δ 0.7 - δ 1.5 (600 MHz, CH3OH-d4). a: H-18 of labdane at (δ 0.81, s), b: H-20 of labdane (δ 0.83, s), c: H-19 of labdane (δ 0.87, s), d: H-17 of a labdane with a hydroxyl group at C-8 (δ 1.10, s), e: H-16 of labdane at δ 0.94 (d, J = 6.8 Hz), f: H-17 of clerodane (δ 0.77, s), g: H-20 of clerodane (δ 0.80, s), h: H-16 of clerodane (δ 0.97, d, J = 6.7 Hz), i: H-19 of a clerodane (δ 1.11).

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Fig. 2. 1H– 1H COSY correlations for compounds 6–10 and key HMBC correlations for compounds 1 and 6–10 in Iridoids and bis-iridoids from Valeriana jatamansi and their cytotoxicity against human glioma stem cells

Fig. 2. 1H– 1H COSY correlations for compounds 6–10 and key HMBC correlations for compounds 1 and 6–10.

Fig. 7 in Metabolic fingerprinting of banana passion fruits and its correlation with quorum quenching activity

Fig. 7. Supervised multivariate analysis of NMR data. A) OPLS score plot using Y-variable of QSI activity. The plot showed the separation of active and non-active samples along OPLS1 (left side active samples). B) The corresponding S-plot significant values for QSI activity without P. lehmanii samples. C) The corresponding Splot significant values for QSI activity without P. cumbalensis samples.

Fig. 6 in Metabolic fingerprinting of banana passion fruits and its correlation with quorum quenching activity

Fig. 6. PCA plot: The score plot of the principal component analysis (PCA) of 8 different species of banana passion fruits species shows a separation into four main groups.

Fig. 4 in Metabolic fingerprinting of banana passion fruits and its correlation with quorum quenching activity

Fig. 4. UHPLC chromatograms (340 nm) of the butanolic extract of Passiflora species. Bold numbers correspond to identified compounds, and numbers in italics to the m/z of unidentified compounds.

Fig. 2 in Metabolic fingerprinting of banana passion fruits and its correlation with quorum quenching activity

Fig. 2. The main differences for Passiflora samples can be observed in the aromatic region, suggesting a different composition of flavonoids and other polyphenolic compounds for each species.

Fig. 1. 1H in Metabolic fingerprinting of banana passion fruits and its correlation with quorum quenching activity

Fig. 1. 1H NMR spectrum of Passiflora leave extract showing aliphatic, sugar and aromatic region and some assignments: ascorbic acid (I), proline (II), threonine (III), ethanol (IV), leucine (V) pipecolic acid (VI) and acetic acid (VIII) (A and B). Sugar region ascorbic acid (I) and glucose (X) (B and C). Phenolic region glucose (X), tyrosine (IX), 5-carboxymethyl-2,5-dihydrofuran-2-one (XI) shikimic acid (XII) (D). The whole NMR signals assignation can be consulted at Table 1 supporting information.

Fig. 4 in Dihydro-furanones from Hyptis species: Chemical correlations and DFT-NMR/ECD calculations for stereochemical assignments

Fig. 4. The four most relevant global-minimum energy conformations of 1 modeled in CHCl3 solution accounting for the 78% of the total population.

Fig. 3. Chemical correlations between 5,6 in Dihydro-furanones from Hyptis species: Chemical correlations and DFT-NMR/ECD calculations for stereochemical assignments

Fig. 3. Chemical correlations between 5,6-dihydro-2H-pyran-2-ones and 2(5H)-furanones. A possible biogenetic correlation is indicated by a dotter arrow.

Fig. 1. 1H in Dihydro-furanones from Hyptis species: Chemical correlations and DFT-NMR/ECD calculations for stereochemical assignments

Fig. 1. 1H NMR spectral sections of peracetylated montecofuranolide (2). (A) Simulated spectrum using DFT 3J of peracetyl-5′-epi-synrotolide (5) in gas H,H phase with chemical shifts of the experimental spectrum of compound 2 and coupling constants of monticolide A (6) for J ′ ′ 3 -4 proS = 8.7 Hz, J ′ ′ 3 -4 proR = 4 Hz to simulate the multiplicity for H-4′. (B) Fully simulated spectrum obtained by iteration of chemical shifts, 3J, and linewidths of compound 2. (C) ExperiH,H mental spectrum in CDCl3 (400 MHz).

Fig. 4. Pearson correlation values for glucosinolate hydrolytic products. Panel A in Glucosinolate catabolism during postharvest drying determines the ratio of bioactive macamides to deaminated benzenoids in Lepidium meyenii (maca) root flour

Fig. 4. Pearson correlation values for glucosinolate hydrolytic products. Panel A shows the correlation of metabolites for the early stage of drying, where reactions are caused by direct damage to the tissue by shredding. Panel B shows the correlation between intermediaries as a result of the late stage tissue dehydration. BCOOR- 2, BCHO-2 and BCOOH-2 shown in panel B correspond to data points in Fig. 5 shown as part of the red solid line while BCOOR (8a), BCHO (5) and BCOOH (8) in panel A correspond to the early stage in the figure shown in solid black lines. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)