HOMATROPINE(87-00-3) Raman
Product NameHOMATROPINE
CAS87-00-3
Molecular FormulaC16H21NO3
Molecular Weight275.34
InChIInChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?
InChIKey ZTVIKZXZYLEVOL-MCOXGKPRNA-N
Smiles[C@@H]1(OC(=O)C(O)C2C=CC=CC=2)C[C@@]2([H])N(C)[C@]([H])(CC2)C1 |&1:0,13,17,r|
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Assign. Shift(ppm)
A 7.40 B 7.36 C 7.320 D 5.086 E 4.996 F 4.5 G *1 3.043 J *1 2.885 K 2.171 L *2 2.13 M *2 2.017 N *3 1.87 P *3 1.73 Q *4 1.69 R *3 1.67 S *4 1.403 T *3 0.989Spectral Code: 1H NMR : 400 MHz in CDCl3
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ppm Int. Assign.
172.71 502 1 138.73 498 2 128.58 1000 3 128.43 498 4 126.77 955 5 73.38 517 6 69.23 493 7 59.52 512 8 * 59.42 478 9 * 40.05 343 10 36.10 328 11 # 35.96 338 12 # 25.36 338 13 *1 24.75 328 14 *1Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : KBr disc
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Spectral Code: Raman : 4880 A,200 M,powder
