BAA(965-03-7) IR2
Molecular FormulaC13H19N5O2
Molecular Weight277.32
InChIInChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17)/t10-/m0/s1
InChIKey UMKJQJGLFKDADN-JTQLQIEISA-N
SmilesC(N[C@H](C(N)=O)CCCNC(N)=N)(=O)C1=CC=CC=C1
-
MassMS-NW-2337 N(alpha)-benzoyl-L-argininamide monohydrochloride C13H19N5O2 HCl H2O (Mass of molecular ion: 277)
Source Temperature: 260 °C Sample Temperature: 210 °C Direct, 75 eV
13.0 1.0 15.0 1.8 16.0 27.8 17.0 40.6 18.0 41.8 26.0 5.3 27.0 16.0 28.0 16.5 29.0 2.3 30.0 10.3 35.0 8.8 36.0 77.3 37.0 2.9 38.0 24.7 39.0 12.8 40.0 4.7 41.0 21.6 42.0 17.7 43.0 20.9 44.0 8.2 49.0 1.2 50.0 13.9 51.0 26.4 52.0 9.2 53.0 4.6 54.0 5.5 55.0 5.5 56.0 5.6 57.0 3.1 58.0 1.2 59.0 2.6 60.0 1.0 62.0 1.4 63.0 3.3 64.0 2.6 65.0 3.1 66.0 3.0 67.0 7.7 68.0 18.5 69.0 13.6 70.0 22.1 71.0 2.0 72.0 2.0 73.0 1.2 74.0 3.6 75.0 5.7 76.0 21.8 77.0 74.0 78.0 9.0 79.0 4.6 80.0 1.8 81.0 1.9 82.0 1.2 83.0 2.3 84.0 3.3 85.0 16.8 86.0 3.6 87.0 1.6 89.0 1.7 90.0 1.0 91.0 1.8 92.0 5.5 93.0 2.3 94.0 2.3 95.0 7.7 96.0 11.3 97.0 9.5 97.5 1.1 98.0 4.3 99.0 1.7 100.0 1.1 102.0 2.2 103.0 53.8 104.0 67.1 105.0 100.0 106.0 8.7 107.0 1.1 109.0 1.3 110.0 2.0 111.0 2.0 112.0 4.9 113.0 27.1 114.0 3.0 115.0 1.6 116.0 1.1 117.0 4.0 118.0 1.1 120.0 2.6 121.0 16.4 122.0 7.4 123.0 1.2 127.0 2.2 128.0 1.6 129.0 2.9 130.0 1.8 131.0 1.2 133.0 1.2 134.0 1.8 135.0 1.1 136.0 1.3 137.0 1.2 138.0 1.2 139.0 1.8 140.0 1.2 141.0 1.0 143.0 1.1 144.0 1.6 145.0 2.1 146.0 1.2 147.0 1.1 148.0 1.8 154.0 1.1 155.0 1.4 156.0 1.3 157.0 1.4 158.0 1.0 160.0 3.0 161.0 3.1 162.0 2.4 163.0 1.1 164.0 2.9 168.0 1.9 169.0 1.5 170.0 2.7 171.0 6.9 172.0 16.9 173.0 25.9 174.0 7.0 175.0 1.1 182.0 1.7 183.0 1.0 184.0 1.4 185.0 1.8 186.0 3.5 187.0 2.3 189.0 1.1 190.0 1.1 194.0 2.0 195.0 20.4 196.0 6.0 197.0 3.0 198.0 16.4 199.0 33.2 200.0 21.5 201.0 3.2 212.0 1.2 213.0 1.6 215.0 1.9 216.0 1.5 217.0 1.1 218.0 10.6 219.0 1.6 227.0 1.1 232.0 1.7 241.0 6.8 242.0 15.8 243.0 2.8
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C13 H19 N5 O2 0.039 g : 0.5 ml DMSO-d6 N(alpha)-benzoyl-L-argininamide monohydrochloride 
Assign. Shift(ppm)
A 8.51 B 7.955 C 7.93 D *1 7.59 E 7.542 F 7.474 G *1 7.12 J 4.416 K 3.150 L *2 1.85 M *2 1.78 N 1.55
Hz ppm Int.3406.52 8.524 357 3398.59 8.504 375 3183.29 7.966 758 3176.27 7.948 1000 3174.90 7.945 779 3170.78 7.934 321 3033.60 7.591 383 3016.05 7.547 493 3010.10 7.532 262 3008.73 7.529 431 3007.35 7.525 262 2993.77 7.491 662 2987.37 7.475 511 2985.99 7.472 922 2978.97 7.454 415 2977.91 7.452 290 2845.76 7.121 404 1776.89 4.447 95 1771.85 4.434 114 1767.73 4.424 173 1763.61 4.413 157 1763.00 4.412 156 1759.49 4.403 132 1754.46 4.390 102 1269.07 3.176 137 1262.51 3.160 333 1256.10 3.144 342 1249.54 3.127 144 754.55 1.889 51 746.92 1.869 87 740.81 1.854 113 737.46 1.846 109 731.96 1.832 105 725.71 1.816 96 720.21 1.803 71 715.48 1.791 110 710.75 1.779 137 706.02 1.767 93 701.45 1.756 113 697.33 1.745 66 692.29 1.733 44 687.41 1.721 36 650.63 1.628 39 644.07 1.612 71 642.24 1.608 61 590.67 1.478 34
in DMSO-d6
KBr disc
nujol mull
