Molecules 2018, 23, 871
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3. Materials and Methods
3.1. Materials and General Instruments
All chemicals and reagents were purchased from commercial suppliers Aladdin-Reagent
(Shanghai, China), Sigma-Aldrich (St. Louis, MO, USA), and TCI (Shanghai, China) and used
without any further purification if not declared. All the solvents for optical spectroscopic studies were
either HPLC or spectroscopic grade. TLC analyses were performed on GF 254silica gel. Silica gel
(HG/T2354-92, 200–300 mesh) used for column chromatographic purifications were obtained from
Qingdao Haiyang chemical Co., Ltd (Shandong, China). High-performance mass spectra were
performed on a Bruker Daltonics Bio TOF (Karlsruhe, Germany) mass spectrometer in electrospray
ionization mode. NMR spectra were recorded on a Bruker AMX-400 instrument using tetramethyl
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silane as the internal reference for H-NMR (400 MHz) or CDCl3 as the internal standard for
13C-NMR (100 MHz). UV–VIS absorption spectra and fluorescent spectra were recorded by a UV-1900
UV–VIS spectrophotometer and F4600 spectrofluorimeter with a 10 mm quartz cuvette from Hitachi
PharmaSpec (Tokyo, Japan).
3.2. Synthesis and Characterization
2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid (
3): 16.5 g (100 mmol) 3-diethylamino phenol, 19.0 g
(128 mmol) phthalic anhydride, and 70 mL toluene were added to a 250-mL round round-bottom flask
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which was heated to 80 C for 10 h, 90 C for 5 h, 100 C for 2 h, and 110 C for 1 h, successively under
N2. After cooling to RT, the precipitate was filtered off and washed with PhMe to obtain 28 g crude
purple solid (compound 3) (89.5% yield) which was used for the next reaction without purification.
9-(2-Carboxyphenyl)-6-(diethylamino)-1,2,3,4-tetrahydroxanthylium perchlorate (
(70 mL) was cooled to 0 C. Then, 6.6 mL of cyclohexanone (63.7 mmol) and 9.5 g of compound
4
): concentrated H2SO4
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(32 mmol) were added dropwise to the cooled H2SO4, respectively, with vigorous stirring. The mixture
was further stirred at 90 ◦C for 1.5 h, cooled down to room temperature, and poured onto ice (300
g). The resulting precipitate was filtered off and washed with cold water (100 mL) after 7 mL 70%
perchloric acid was added to the ice mixture. The precipitate was further purified by silica gel column
chromatography with DCM to DCM/MeOH (10/1, v/v). About 9.4 g of purple solid (compound 4)
was obtained (62% yield).
(E)-9-(2-Carboxyphenyl)-6-(diethylamino)-4-(4-hydroxybenzylidene)-1,2,3,4-tetrahydroxanthylium perchlorate
BPOH): 4-hydroxybenzaldehyde (0.53 g, 4.32 mmol) and 1.72 g (3.60 mmol) of compound were
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mixed in 40 mL AcOH. Then the mixture was heated to 90 ◦C overnight under N2. Subsequently, the
solvent was removed under reduced pressure. After that, the crude product was dissolved in 50 mL
dichloromethane, washed with water (50 mL) three times, and dried by sodium sulphate. The crude
product was concentrated and purified with chromatography on a silica gel column with DCM to
DCM/MeOH (10/1, v/v) to get 1.35 g BPOH as dark purple solid (65% yield).
(E)-9-(2-Carboxyphenyl)-4-(4-((4-chloropyridin-2-yl)oxy)benzylidene)-6-(diethylamino)-1,2,3,4-
tetrahydroxanthylium (BPO-Py-Cl): About 174.0 mg (0.3 mmol) of BPOH was dissolved in
10 mL of DMF. Then, 441.0 mg (3.0 mmol) of 2,4-dichloropyridine and 207 mg (1.5 mmol) of K2CO3
were added into the above solution. After reacting for 3–5 h at 50 ◦C under supervision by TLC, the
solvent was removed under reduced pressure to obtain the crude product which as purified on a silica
gel column chromatography with DCM to DCM/MeOH (20/1, v/v) to obtain an aubergine solid of
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70 mg BPO-Py-Cl (33.3% yield). H-NMR (400 MHz, CDCl3), 8.28 (d, 1H, J = 5.6 Hz), 7.99 (d, 1H,
J = 7.6 Hz), 7.68 (t, 1H, J = 7.6 Hz), 7.58 (t, 1H, J = 7.2 Hz), 7.49 (d, 2H, J = 8.4 Hz), 7.41 (s, 1H), 7.27
(d, 1H, J = 7.6 Hz), 7.13 (d, 2H, J = 8.4 Hz), 6.89–6.85 (m, 2H), 6.53 (d, 1H, J = 8.8 Hz), 6.45 (d, 1H,
J = 2.4 Hz), 6.39 (dd, 1H, J = 2.8 Hz, J = 8.8 Hz), 3.39 (q, 4H, J = 6.8 Hz), 2.86–2.82 (m, 1H), 2.69–2.65 (m,
1H), 2.11–2.07 (m, 1H), 1.75–1.63 (m, 3H), 1.20 (t, 4H, J = 6.8 Hz). 13C-NMR (100 MHz, CDCl3), 170.1,
166.4, 152.8,152.3, 152.2, 150.8, 149.4, 146.8, 134.5, 131.5, 131.2, 129.3, 128.6, 123.5, 120.6, 112.0, 111.5,