(+)-OCTOPINE(34522-32-2) IR2
Product Name(+)-OCTOPINE
CAS34522-32-2
Molecular FormulaC9H18N4O4
Molecular Weight246.26
InChIInChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N
SmilesC(O)(=O)[C@H](CCCNC(N)=N)N[C@@H](C(O)=O)C
400 MHz in D2O
-
1H NMR 399.65 MHz C9 H18 N4 O4 saturated in D2O (R)-(+)-N(2)-(1-carboxyethyl)-L-arginine 
Assign. Shift(ppm)
A 3.75 B 3.250 C 1.94 D 1.72 E 1.507 SOLVENT SIGNAL REMOVED
Hz ppm Int.1509.28 3.777 79 1502.08 3.759 313 1494.87 3.741 409 1488.28 3.724 199 1306.03 3.268 247 1299.07 3.251 538 1292.11 3.234 268 797.61 1.996 35 794.68 1.989 53 792.24 1.983 45 788.57 1.974 82 783.20 1.960 108 777.59 1.946 132 772.34 1.933 123 770.02 1.927 87 766.72 1.919 79 765.01 1.915 74 759.77 1.902 71 709.72 1.776 42 708.50 1.773 48 701.66 1.756 71 696.29 1.743 76 691.04 1.730 95 684.20 1.712 109 677.49 1.696 96 673.58 1.686 75 670.41 1.678 68 666.87 1.669 73 663.82 1.662 39 660.03 1.652 49 605.83 1.516 1000 598.63 1.498 995
in D2O
KBr disc
nujol mull
