CHOLESTEROL ISOBUTYL CARBONATE(77546-35-1) 1H NMR
Product NameCHOLESTEROL ISOBUTYL CARBONATE
CAS77546-35-1
Molecular FormulaC32H54O3
Molecular Weight486.77
InChIInChI=1/C32H54O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-30(33)34-20-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3/t23-,25+,26+,27-,28+,29+,31+,32-/s3
InChIKey MNAUAMDEFOJPCS-BBYYIBRBNA-N
Smiles[C@@]12([H])CC=C3C[C@@H](OC(=O)OCC(C)C)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCCC(C)C |&1:0,6,17,19,23,25,28,30,r|
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Assign. Shift(ppm)
A 5.394 B 4.473 C 3.904 D 2.40 L 1.012 M 0.915 N 0.953 P *1 0.867 Q *1 0.862 R 0.677Spectral Code: 1H NMR : 400 MHz in CDCl3
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ppm Int. Assign.
154.80 478 1 139.55 541 2 122.85 396 3 77.67 458 4 73.81 516 5 56.82 430 6 56.29 428 7 50.15 436 8 42.42 570 9 39.85 358 10 39.59 502 11 38.14 359 12 36.99 360 13 36.64 622 14 36.28 352 15 35.84 425 16 31.98 766 17 18 28.25 358 19 28.05 535 20 27.87 697 21 27.79 335 22 24.34 330 23 23.92 382 24 22.81 500 25 * 22.58 497 26 * 21.13 346 27 19.30 443 28 18.97 1000 29 18.79 404 30 11.90 446 31Spectral 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