Additional file 1 of Discovery of Bis-sydnone styryl ketone as a selective cyclooxygenase-2 inhibitor
Creators: name: Abdualkader, Abdualrahman Mohammed
name: Taher, Muhammad
name: Yusoff, Nik Idris Nik
name: Alaama, Mohamed
Publisher: name: figshare
Year: 2021
Subjects: subject: Biochemistry
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: FOS: Chemical sciences
subject: Sociology
subject: FOS: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: FOS: Biological sciences
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: FOS: Health sciences

description: Additional file 1: FTIR, NMR and MS spectra of the synthesized compounds along with 3D interaction diagram are available in the supplementary data. Spectrum 1. Infrared spectrum of 6 in KBr disc. Spectrum 2. 1H NMR spectrum of 6 in DMSO-d6. Spectrum 3. Infrared spectrum of 7 in KBr disc. Spectrum 4. 1H NMR spectrum of 7 in DMSO-d6. Spectrum 5. Infrared spectrum of 8 in KBr disc. Spectrum 6. 1H NMR spectrum of 8 in DMSO-d6. Spectrum 7. Infrared spectrum of 9 in KBr disc. Spectrum 8. 1H NMR spectrum of 9 in DMSO-d6. Spectrum 9. Infrared spectrum of 10 in KBr disc. Spectrum 10. 1H NMR spectrum of 10 in DMSO-d6. Spectrum 11. Infrared spectrum of 12 in KBr disc. Spectrum 12. 1H NMR spectrum of 12 in DMSO-d6. Spectrum 13. Infrared spectrum of 13 in KBr disc. Spectrum 14. 1H NMR spectrum of 13 in DMSO-d6. Spectrum 15. Infrared spectrum of 14 in KBr disc. Spectrum 16. 1H NMR spectrum of 14 in DMSO-d6. Spectrum 17. Infrared spectrum of 15 in KBr disc. Spectrum 18. 1H NMR spectrum of 15 in DMSO-d6. Spectrum 19. Infrared spectrum of 16 in KBr disc. Spectrum 20. 1H NMR spectrum of 16 in DMSO-d6. Spectrum 21. Infrared spectrum of 17 in KBr disc. Spectrum 22. 1H NMR spectrum of 17 in DMSO-d6. Spectrum 23. Infrared spectrum of 22 in KBr disc. Spectrum 24. 1H NMR spectrum of 22 in DMSO-d6. Spectrum 25. Infrared spectrum of 23 in KBr disc. Spectrum 26. 1H NMR spectrum of 23 in DMSO-d6. Spectrum 27. Infrared spectrum of 24 in KBr disc. Spectrum 28. 1H NMR spectrum of 24 in DMSO-d6. Spectrum 29. Infrared spectrum of 25 in KBr disc. Spectrum 30. 1H NMR spectrum of 25 in DMSO-d6. Spectrum 31. Infrared spectrum of 26 in KBr disc. Spectrum 32. 1H NMR spectrum of 26 in DMSO-d6. Spectrum 33. Infrared spectrum of 27 in KBr disc. Spectrum 34. Infrared spectrum of 28 in KBr disc. Spectrum 35. Infrared spectrum of 29 in KBr disc. Spectrum 36. Infrared spectrum of 30 in KBr disc. Spectrum 37. Infrared spectrum of 31 in KBr disc. Spectrum 38. Infrared spectrum of 32 in KBr disc. Spectrum 39. Infrared spectrum of 33 in KBr disc. Spectrum 40. Infrared spectrum of 34 in KBr disc. Spectrum 41. Infrared spectrum of 35 in KBr disc. Spectrum 42. Infrared spectrum of 36 in KBr disc. Spectrum 43. Infrared spectrum of 37 in KBr disc. Spectrum 44. 1H NMR spectrum of 37 in CDCl3. Spectrum 45. 13C NMR spectrum of 37 in CDCl3. Spectrum 46. Infrared spectrum of 38 in KBr disc. Spectrum 47. 1H NMR spectrum of 38 in CDCl3. Spectrum 48. 13C NMR spectrum of 38 in CDCl3. Spectrum 49. Infrared spectrum of 39 in KBr disc. Spectrum 50. 1H NMR spectrum of 39 in CDCl3. Spectrum 51. 13C NMR spectrum of 39 in CDCl3. Spectrum 52. Infrared spectrum of 40 in KBr disc. Spectrum 53. 1H NMR spectrum of 40 in CDCl3. Spectrum 54. 13C NMR spectrum of 40 in CDCl3. Spectrum 55. Infrared spectrum of 41 in KBr disc. Spectrum 56. 1H NMR spectrum of 41 in CDCl3. Spectrum 57. 13C NMR spectrum of 41 in CDCl3. Spectrum 58. Infrared spectrum of 42 in KBr disc. Spectrum 59. 1H NMR spectrum of 42 in DMSO-d6. Spectrum 60. 13C NMR spectrum of 42 in DMSO-d6. Spectrum 61. Infrared spectrum of 43 in KBr disc. Spectrum 62. 1H NMR spectrum of 43 in DMSO-d6. Spectrum 63. 13C NMR spectrum of 43 in DMSO-d6. Spectrum 64. Infrared spectrum of 44 in KBr disc. Spectrum 65. 1H NMR spectrum of 44 in DMSO-d6. Spectrum 66. 13C NMR spectrum of 44 in DMSO-d6. Spectrum 67. Infrared spectrum of 45 in KBr disc. Spectrum 68. 1H NMR spectrum of 45 in DMSO-d6. Spectrum 69. 13C NMR spectrum of 45 in DMSO-d6. Spectrum 70. Infrared spectrum of 46 in KBr disc. Spectrum 71. 1H NMR spectrum of 46 in DMSO-d6. Spectrum 72. 13C NMR spectrum of 46 in DMSO-d6. Spectrum 73. Infrared spectrum of 47 in KBr disc. Spectrum 74. 1H NMR spectrum of 47 in DMSO-d6. Spectrum 75. 13C NMR spectrum of 47 in DMSO-d6. Spectrum 76. Infrared spectrum of 48 in KBr disc. Spectrum 77. 1H NMR spectrum of 48 in DMSO-d6. Spectrum 78. 13C NMR spectrum of 48 in DMSO-d6. Spectrum 79. Infrared spectrum of 49 in KBr disc. Spectrum 80. 1H NMR spectrum of 49 in CDCl3. Spectrum 81. 13C NMR spectrum of 49 in CDCl3. Spectrum 82. Infrared spectrum of 50 in KBr disc. Spectrum 83. 1H NMR spectrum of 50 in CDCl3. Spectrum 84. 13C NMR spectrum of 50 in CDCl3. Spectrum 85. Infrared spectrum of 51 in KBr disc. Spectrum 86. 1H NMR spectrum of 51 in CDCl3. Spectrum 87. 13C NMR spectrum of 51 in CDCl3. Spectrum 88. Infrared spectrum of 52 in KBr disc. Spectrum 89. 1H NMR spectrum of 52 in CDCl3. Spectrum 90. 13C NMR spectrum of 52 in CDCl3. Spectrum 91. Infrared spectrum of 53 in KBr disc. Spectrum 92. 1H NMR spectrum of 53 in CDCl3. Spectrum 93. 13C NMR spectrum of 53 in CDCl3. Spectrum 94. Infrared spectrum of 54 in KBr disc. Spectrum 95. 1H NMR spectrum of 54 in DMSO-d6. Spectrum 96. 13C NMR spectrum of 54 in DMSO-d6. Spectrum 97. Infrared spectrum of 55 in KBr disc. Spectrum 98. 1H NMR spectrum of 55 in DMSO-d6. Spectrum 99. 13C NMR spectrum of 55 in DMSO-d6. Spectrum 100. Infrared spectrum of 56 in KBr disc. Spectrum 101. 1H NMR spectrum of 56 in DMSO-d6. Spectrum 102. 13C NMR spectrum of 56 in DMSO-d6. Spectrum 103. Infrared spectrum of 57 in KBr disc. Spectrum 104. 1H NMR spectrum of 57 in DMSO-d6. Spectrum 105. 13C NMR spectrum of 57 in DMSO-d6. Spectrum 106. Infrared spectrum of 58 in KBr disc. Spectrum 107. 1H NMR spectrum of 58 in DMSO-d6. Spectrum 108. 13C NMR spectrum of 58 in DMSO-d6. Spectrum 109. Infrared spectrum of 61 in KBr disc. Spectrum 110. 1H NMR spectrum of 61 in DMSO-d6. Spectrum 111. 13C NMR spectrum of 61 in DMSO-d6. Spectrum 112. High resolution mass spectrum (HRMS) of 61. Spectrum 113. Infrared spectrum of 62 in KBr disc. Spectrum 114. 1H NMR spectrum of 62 in DMSO-d6. Spectrum 115. 13C NMR spectrum of 62 in DMSO-d6. Spectrum 116. High resolution mass spectrum (HRMS) of 62. Spectrum 117. Infrared spectrum of 63 in KBr disc. Spectrum 118. 1H NMR spectrum of 63 in DMSO-d6. Spectrum 119. 13C NMR spectrum of 63 in DMSO-d6. Spectrum 120. High resolution mass spectrum (HRMS) of 63. Supplementary S121. Docking results of compounds 63 (green), 51 (red) and celecoxib (blue) in the active pocket of COX-2 (pink) and their 3D alignment based on the docked conformations. Ligands are presented as ball and sticks, active pocket is presented as a surface, and important interacting residues are presented as yellow lines.