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Tuesday 23 August 2016

ATOVAQUONE SPECTRAL VISIT

Atovaquone Structural Formula V.1.svg

ATOVAQUONE



FIRST ONE............FROM NET


Figure


http://pubs.acs.org/doi/abs/10.1021/op500032w

mp 219–221 °C;

 IR (KBr) ν 728, 822, 1089, 1278, 1347, 1369, 1490, 1595, 1659, 2855, 2926, 3377 cm–1

1H NMR (CDCl3 with 0.03% TMS, 400 MHz): δ 8.08–8.16 (m, 2H), 7.68–7.80 (m, 2H), 7.55 (s, 1H), 7.27–7.29 (d, 2H), 7.18–7.20 (d, 2H), 3.15–3.23 (tt, 1H), 2.62–2.69 (tt, 1H), 2.16–2.26 (m, 2H), 1.97–2.01 (m, 2H), 1.77–1.80 (m,2H), 1.54–1.65 (m, 2H). 

The HPLC analysis using hypersil BDS, acetonitrile/water/methanol/ortho-phosphoric acid (525:300:175:5), 3 mL/min, 25 °C, confirmed the purity of atovaquone to be more than 99.8%, without a detectable amount of cis-isomer and no other single impurity more than 0.05%.






SECOND ONE............

Abstract Image
http://pubs.acs.org/doi/abs/10.1021/op300165q



13c NMR CDCL3 ABOVE

1H NMR (400 MHz, CDCl3): δH 1.48–1.64 (2H, m), 1.71–1.78 (2H, m), 1.92–2.02 (2H, m), 2.13–2.25 (2H, m), 2.64 (1H, m), 3.17 (1H, m), 7.18 (2H, d), 7.27 (2H, d), 7.48 (1H, s, OH), 7.68 (1H, m), 7.76 (1H, m), 8.08 (1H, d) and 8.14 (1H, d); 

13C NMR (100 MHz, CDCl3): δC29.2, 34.4, 34.5, 43.2, 126.0, 127.0, 127.3, 128.2, 128.4, 129.2, 131.5, 132.8, 133.2, 135.0, 146.0, 153.0, 181.8, 184.5; 

HRMS (APCI, negative ion, [M – H]) calculated for C22H18ClO3 365.0950, found 365.0951.






THIRD ONE..............






http://nopr.niscair.res.in/bitstream/123456789/21838/1/IJCB%2052B(10)%201299-1312.pdf

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Saturday 20 August 2016

1-Benzyl-3-(tert-butyl)-4-phenylazetidin-2-one







1-Benzyl-3-(tert-butyl)-4-phenylazetidin-2-one. dr trans/cis 95:5. Trans-6e,
colourless oil,


1H NMR (600 MHz, CDCl3) 
1.00 (s, 9H), 2.87 (dd, J = 2.1, 0.72Hz, 1H), 3.67 (d, J = 14.9 Hz, 1H), 4.14 (d, J = 2.2 Hz, 1H), 4.91 (d, J = 14.9 Hz, 1H),7.14 – 7.16 (m, 2H), 7.24 – 7.25 (m, 2H), 7.27 – 7.34 (m. 4H), 7.36 – 7.38 (m, 2H).


13C NMR (150.0 MHz, CDCl3) 
 27.2, 31.7, 44.0, 56.4, 71.3, 126.5, 127.5, 128.1,128.5, 128.6, 128.9, 135.8, 138.3, 169.2. 

IR (neat, cm-1) 2960, 1728, 1403, 1362,729, 701.

 HRMS m/z calculated for C20H24NO [M + H]+ 294.1858 found 294.1861.

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2-chloro-5-(((E)-2-(((E)-2,2,2-trifluoroethylidene)hydrazono)imidazolidin-1-yl)methyl)pyridi ne








2-chloro-5-(((E)-2-(((E)-2,2,2-trifluoroethylidene)hydrazono)imidazolidin-1-yl)methyl)pyridi ne (5):

white solid, mp 114–115 o C;

1 H NMR (400 MHz, CDCl3) δ 8.33 (d, J = 2.2 Hz, 1H), 7.68 (q, J = 8.0, Hz, 1H), 7.48 (q, J = 4.5 Hz, 1H), 7.31 (d, J = 8.2 Hz, 1H), 5.88 (s, 1H), 4.50 (s, 2H), 3.55 (t, J = 7.8 Hz, 2H), 3.46 – 3.40 (m, 2H); 19F NMR (376 MHz, CDCl3) δ –66.13 (d, J = 4.5 Hz);

13C NMR (100 MHz, CDCl3) δ 165.04, 150.86, 149.32, 134.55 (q, JC-F = 35.63 Hz), 131.37, 124.45, 121.27 (q, JC-F = 268.16 Hz) 46.83, 45.14, 40.68;

IR (KBr) ν 2884.47, 1638.83, 1568.03, 1515.93, 1338.41, 1266.40, 1115.71, 1020.69, 896.58, 739.17, 593.14 cm-1 ;

HRMS (ESI) found: m/z 306.0726, [M+H]+ calcd. for C11H12ClF3N5 + 306.0728.

Day 17 of the 2016 Doodle Fruit Games! Find out more at g.co/fruit


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(E)-1,3-bis(2,6-diisopropylphenyl)-2-((2,2,2-trifluoroethylidene)hydrazono)imidazolidine







(E)-1,3-bis(2,6-diisopropylphenyl)-2-((2,2,2-trifluoroethylidene)hydrazono)imidazolidine :

white solid; mp 133–134 o C;

1 H NMR (600 MHz, CDCl3) δ 7.28 (t, J = 7.4 Hz, 1H), 7.19 (t, J = 7.5 Hz, 1H), 7.14 (d, J = 7.5 Hz, 2H), 7.04 (d, J = 7.5 Hz, 2H), 6.85 (q, J = 4.2 Hz, 1H), 3.78 (s, 4H), 3.12 – 3.03 (m, 4H), 1.24 (t, J = 6.9 Hz, 12H), 1.16 (d, J = 6.6 Hz, 6H), 1.05 (d, J = 6.6 Hz, 6H);

19F NMR (565 MHz, CDCl3) δ –66.51 (d, J = 3.7 Hz);


13C NMR (150 MHz, CDCl3) δ 160.08, 147.72, 145.49, 137.54, 134.30, 133.60 (q, JC-F = 23.60 Hz), 129.10, 127.97, 124.29, 123.83, 121.17 (q, JC-F = 179.01 Hz), 51.45, 49.07, 29.21, 28.95, 24.71, 24.40, 24.02, 22.92;

IR (KBr) ν 2987.56, 1534, 1491, 1463, 1325, 1267, 934, 894 cm-1 ;

HRMS (ESI) found: m/z 501.3204, [M+H]+ calcd. for C29H40F3N4 + 501.3200.


Day 17 of the 2016 Doodle Fruit Games! Find out more at g.co/fruit

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Friday 19 August 2016

1-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}oxy)pyrrolidine-2,5-dione





 1-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}oxy)pyrrolidine-2,5-dione





Abstract Image


 1-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}oxy)pyrrolidine-2,5-dione



Synthesis of 1-({[(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}oxy)pyrrolidine-2,5-dione (1)
GC analysis (assay of 1, heptylbenzene as an internal standard): DB-17 (0.25 mmφ × 30 m, 0.25 μm), flow rate = 2.4 mL/min, injection mode; split (1/50), injection temperature; 180 °C, column temperature; 110 °C (15 min) → 10 °C/min → 280 °C (8 min), detection temperature; 280 °C (FID), retention time; 8.5 min (heptylbenzene), 31.9 min (major diastereomer of 1), 32.0 min (minor diastereomer of 1).
HPLC analysis (optical purity): CHIRALPAK IA-3 (4.6 mm*250 mm, 3 μm), hexane/0.01% THF solution of TFA = 45:55, flow rate = 0.5 mL/min, detector; UV 254 nm, retention time; 9.3 min (minor), 11.9 min (major). 
1H NMR (400 MHz, CDCl3) δ 5.75 (1H, d, J = 4.8 Hz), δ 5.25 (1H, dt, J= 8.4, 6.0 Hz), δ 4.11 (1H, dd, J = 10.4, 6.4 Hz), δ 4.03 (1H, td, J = 8.8, 2.4 Hz), δ 3.97–3.91 (2H, m), δ 3.17–3.10 (1H, m), δ 2.86 (4H, s), δ 2.17–2.12 (1H, m), δ 2.04–1.93 (1H, m); 
13C NMR (100 MHz, CDCl3) δ 168.4, 151.1, 109.1, 79.6, 69.9, 69.6, 45.0, 25.9, 25.4; 
HRMS (ESI-HESI+) calcd for C11H17N2O7: 289.1030 ([M + NH4]+), found: 289.1028 ([M + NH4]+).

Research and Development of an Efficient Synthesis of a Key Building Block for Anti-AIDS Drugs by Diphenylprolinol-Catalyzed Enantio- and Diastereoselective Direct Cross Aldol Reaction

Health & Crop Sciences Research Laboratory, Sumitomo Chemical Co., Ltd., 1-21, Utajima 3-chome, Nishiyodogawa-ku, Osaka 555-0021, Japan
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.6b00178

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Monday 15 August 2016

Combination of Enabling Technologies to Improve and Describe the Stereoselectivity of Wolff–Staudinger Cascade Reaction


SYNTHESIS Highlight
SS-17_AR-Image
Image by Steven V. Ley and co-workers
Augmented Reality: New perspectives for the visualization of molecules
This SYNTHESIS paper highlights the combination of enabling technologies to improve the stereoselectivity of a Wolff–Staudinger cascade reaction.


Read Article ›


Synthesis
DOI: 10.1055/s-0035-1562579
paper

Combination of Enabling Technologies to Improve and Describe the Stereoselectivity of Wolff–Staudinger Cascade Reaction


B. Musioa, F. Marianiab, E. P. Śliwińskia, M. A. Kabeshova, H. Odajimac, S. V. Ley*a
  • aUniversity of Cambridge, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK   Email:svl1000@cam.ac.uk
  • bUniversitat de Barcelona, Laboratori de Química Orgànica, Facultat de Farmàcia, Av. Joan XXIII s/n, 08028 Barcelona, Spain
  • cSaida FDS, 143-10 Itsushiki, Yaizu-shi, Shizuoka Prefecture 4250054, Japan
https://www.thieme-connect.de/products/ejournals/html/10.1055/s-0035-1562579?update=true

Abstract

A new, single-mode bench-top resonator was evaluated for the microwave-assisted flow generation of primary ketenes by thermal decomposition of α-diazoketones at high temperature. A number of amides and β-lactams were obtained by ketene generation in situ and reaction with amines and imines, respectively, in good to excellent yields. The preferential formation of trans-configured β-lactams was observed during the [2+2] Staudinger cycloaddition of a range of ketenes with different imines under controlled reaction conditions. Some insights into the mechanism of this reaction at high temperature are reported, and a new web-based molecular viewer, which takes advantage from Augmented Reality (AR) technology, is also described for a faster interpretation of computed data.





N-Benzyl-2-[4-(trifluoromethyl)phenyl]acetamide (4a)

Yield: 65%; white solid; mp 134–136 °C.

1H NMR (600 MHz, CDCl3): δ = 7.61 (d, J = 8.05 Hz, 2 H), 7.41 (d, J = 8.00 Hz, 2 H), 7.32 (d, J = 7.53 Hz, 2 H), 7.28–7.34 (m overlapping d at 7.32 ppm, 1 H), 7.22 (d, J = 7.13 Hz, 2 H), 5.89 (br. s, 1 H), 4.43 (d, J = 5.8 Hz, 2 H), 3.64 (s, 2 H).

13C NMR (150.0 MHz, CDCl3): δ = 169.7, 138.8 (br s), 137.8, 129.6, 129.59 (q, J C–F = 32.5 Hz), 128.7, 127.62, 127.59, 125.8 (q, J C–F = 3.8 Hz), 124.0 (q, J C–F = 272.0 Hz), 43.8, 43.3.

IR (neat): 3238, 3063, 1625, 1556, 1328, 1122, 1070, 753, 698 cm–1.

HRMS: m/z [M + H]+ calcd for C15H15F3NO: 294.1100; found: 294.1090.







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Saturday 13 August 2016

NMR eBOOK



DOWNLOAD FROM FACEBOOK GROUP
https://www.facebook.com/groups/worlddrugtracker/


Suresh Iyer uploaded a file.


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 Bhivpuri road, Garbet Plateau hill,  Bhivpuri railway station, maharashtra, india


Map of Bhivpuri Road
Bhivpuri Road railway station 
Train station in Diksal, India
Bhivpuri Road is a railway station on the Central line of the Mumbai Suburban Railway network. It is on the Karjat route. Neral is the previous stop and Karjat is the next stop. Wikipedia































Day 11 of the 2016 Doodle Fruit Games! Find out more at g.co/fruit


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