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Back ChemicalBook Home>CAS DataBase List>38741-38-7More Spectrum> Brucine sulfate.(38741-38-7) 1H NMR

Brucine sulfate.(38741-38-7) 1H NMR

Product NameBrucine sulfate.

CAS38741-38-7

Molecular Formula

Molecular Weight

InChIInChI=1/2C23H26N2O4.H2O4S/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)/t2*13-,18-,19-,21-,22-,23+;/s3

InChIKey HCMSIGALSOEZRW-CWIYBMMRNA-N

Smiles[C@@]123CCN4CC5=CCO[C@]6(CC(=O)N(C7C=C(OC)C(OC)=CC1=7)[C@]2([C@]6([C@@]5([H])C[C@@H]34)[H])[H])[H].[C@@]123CCN4CC5=CCO[C@@]6([H])CC(=O)N(C7C=C(OC)C(OC)=CC1=7)[C@@]2([H])[C@@]6([H])[C@@]5([H])C[C@@H]34.S(=O)(=O)(O)O |&1:0,9,24,25,26,29,33,42,58,60,62,65,r|



  •     Assign.     Shift(ppm)
    A 7.638 B 7.135 C 6.184 D 4.47 E 4.334 F 4.11 G *1 3.94 J 3.928 K 3.732 L 3.720 M 3.541 P *1 3.22 Q *1 2.97 R *2 2.925 S *3 2.597 T *4 2.416 U *3 2.02 V *2 1.96 W *4 1.495 Z 1.353
    Spectral Code: 1H NMR : 400 MHz in DMSO-d6



  •        ppm   Int.  Assign.
    168.38 647 1 149.00 622 2 145.86 647 3 135.57 181 4 135.43 614 5 131.97 318 6 121.80 528 7 107.13 519 8 100.34 512 9 76.34 446 10 63.27 484 11 59.97 480 12 59.12 627 13 56.02 1000 14 55.60 997 15 51.34 496 16 51.31 864 17 50.07 391 18 46.71 602 19 41.29 294 20 40.44 450 21 30.00 602 22 24.85 408 23
    Spectral Code: 13C NMR : in DMSO-d6


  • Spectral Code: IR : KBr disc

Brucine sulfate.(38741-38-7) 1H NMR Atlas of Related Products

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