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 1.353Spectral 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 23Spectral Code: 13C NMR : in DMSO-d6
-
Spectral Code: IR : KBr disc