Atropine methyl nitrate(52-88-0) IR1
Product NameAtropine methyl nitrate
CAS52-88-0
Molecular FormulaC18H26NO3.NO3
Molecular Weight366.41
InChIInChI=1/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;
InChIKey NEDVJZNVOSNSHF-KUMOIWDRNA-N
Smiles[C@@]12(C[C@@H](C[C@]([H])(CC1)[N+]2(C)C)OC(=O)C(CO)C1C=CC=CC=1)[H].[N+]([O-])([O-])=O |&1:0,2,4,r|
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Assign. Shift(ppm)
A 7.35 B 7.31 C 5.14 D 4.982 E *1 3.993 F *2 3.84 G 3.82 J *2 3.77 K *1 3.698 M *3 3.102 N *3 2.999 P 2.54 Q 2.24 R 2.12 S 1.86 T 1.84 U 1.696 ASSIGNED BY C-H COSY SOLVENT PEAKS OVERLAPPED AT 2.5 PPMSpectral Code: 1H NMR : 400 MHz in DMSO-d6
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ppm Int. Assign.
171.13 332 1 136.04 352 2 128.53 981 3 128.00 1000 4 127.34 378 5 66.37 413 6 * 66.28 409 7 * 62.89 378 8 # 62.83 445 9 # 54.11 496 10 50.06 416 11 *1 43.46 352 12 *1 31.45 405 13 #1 31.42 391 14 #1 24.22 298 15 *2 23.97 307 16 *2 ASSIGNED BY C-H COSY.Spectral Code: 13C NMR : in DMSO-d6
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Spectral Code: IR : KBr disc
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Spectral Code: Raman : 4880 A,200 M,powder
