DANSYL-L-ISOLEUCINE(1100-21-6) MS
Product NameDANSYL-L-ISOLEUCINE
CAS1100-21-6
Molecular FormulaC18H24N2O4S
Molecular Weight364.46
InChIInChI=1S/C18H24N2O4S/c1-5-12(2)17(18(21)22)19-25(23,24)16-11-7-8-13-14(16)9-6-10-15(13)20(3)4/h6-12,17,19H,5H2,1-4H3,(H,21,22)/t12-,17-/m0/s1
InChIKey NJTOKQLVHXSRPR-SJCJKPOMSA-N
SmilesC(O)(=O)[C@H]([C@@H](C)CC)NS(C1=C2C(C(N(C)C)=CC=C2)=CC=C1)(=O)=O
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MassMS-NW-2351 N-(5-dimethylamino-1-naphthylsulfonyl)-L-isoleucine C18H24N2O4S (Mass of molecular ion: 364)
Source Temperature: 230 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.0 17.0 2.1 18.0 10.0 27.0 2.9 28.0 5.9 29.0 6.5 30.0 1.2 39.0 2.3 41.0 6.5 42.0 8.8 43.0 1.6 44.0 2.8 51.0 1.1 55.0 2.3 56.0 1.7 57.0 4.8 63.0 1.4 70.0 1.2 74.0 1.1 75.0 1.4 76.0 1.1 77.0 2.1 84.0 1.7 84.5 1.2 85.0 1.7 101.0 1.2 113.0 1.0 114.0 1.3 115.0 3.9 126.0 3.7 127.0 8.6 128.0 6.5 129.0 3.7 130.0 1.4 131.0 3.3 140.0 1.5 141.0 1.5 142.0 1.1 143.0 1.3 144.0 1.1 153.0 1.8 154.0 11.2 155.0 9.1 156.0 2.7 157.0 1.7 167.0 2.0 168.0 16.4 169.0 9.6 170.0 66.9 171.0 100.0 172.0 13.0 174.0 1.9 185.0 1.3 186.0 4.9 202.0 1.5 203.0 4.5 218.0 1.0 234.0 2.7 235.0 3.8 249.0 1.0 250.0 7.6 251.0 1.2 261.0 3.3 318.0 3.8 319.0 1.0 364.0 15.9 365.0 3.5 366.0 1.2
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C18 H24 N2 O4 S 0.047 g : 0.5 ml CDCl3 N-(5-dimethylamino-1-naphthylsulfonyl)-L-isoleucine 
Assign. Shift(ppm)
A 10.02 B 8.45 C 8.39 D 8.23 E 7.55 F 7.47 G 7.206 J 5.59 K 3.75 L 2.847 M 1.66 N 1.58 to 0.80 P 0.70 Q 0.69 400MHZ : HSP-40-533
Hz ppm Int.897.19 10.018 37 762.75 8.517 49 754.25 8.422 113 745.63 8.326 69 741.81 8.283 57 740.56 8.269 60 734.44 8.201 71 733.63 8.192 62 684.81 7.647 41 684.69 7.646 41 676.31 7.552 107 668.75 7.468 103 660.31 7.373 41 648.06 7.237 78 641.06 7.158 50 505.13 5.641 35 495.56 5.534 36 337.75 3.772 31 255.06 2.848 1000 68.50 0.765 109 65.50 0.732 210 61.75 0.690 161 58.81 0.657 184 55.50 0.620 54 54.81 0.612 55 54.63 0.610 55 53.06 0.593 34
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1H NMR 399.65 MHz C18 H24 N2 O4 S 0.047 g : 0.5 ml CDCl3 N-(5-dimethylamino-1-naphthylsulfonyl)-L-isoleucine Assign. Shift(ppm)
A 9.6 B 8.473 C 8.361 D 8.236 E 7.563 F 7.474 G 7.207 J 5.52 K 3.749 L 2.855 M 1.678 N *1 1.289 P *1 1.028 Q 0.706 R 0.70 ASSIGNED BY COSY. J(J,K)=9.5HZ. J(K,M)=5.1HZ. 90MHZ : HSP-00-964
Hz ppm Int.3390.66 8.485 56 3382.11 8.463 59 3346.10 8.373 63 3337.55 8.352 68 3296.20 8.248 65 3294.98 8.245 69 3288.88 8.230 73 3287.66 8.227 70 3030.85 7.584 52 3023.38 7.566 66 3022.31 7.563 62 3014.68 7.544 58 2994.84 7.494 60 2987.52 7.476 64 2986.30 7.473 66 2978.97 7.454 57 2883.15 7.215 71 2876.13 7.197 63 2875.52 7.196 62 2211.00 5.533 36 2201.54 5.509 37 1505.89 3.769 36 1500.70 3.756 38 1496.28 3.744 37 1491.24 3.732 35 1141.05 2.856 1000 289.46 0.725 124 282.14 0.706 421 275.42 0.690 253
in CDCl3
KBr disc
nujol mull
