3,5-Diiodo-L-tyrosine dihydrate(300-39-0) MS
Product Name3,5-Diiodo-L-tyrosine dihydrate
CAS300-39-0
Molecular FormulaC9H9I2NO3
Molecular Weight432.98
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N
SmilesC(O)(=O)[C@H](CC1=CC(I)=C(O)C(I)=C1)N
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MassMS-NW-0307 3,5-diiodo-L-tyrosine C9H9I2NO3 2H2O (Mass of molecular ion: 433)
Source Temperature: 210 °C Sample Temperature: 210 °C Direct, 75 eV
18.0 2.0 27.0 2.0 28.0 11.5 29.0 1.9 30.0 11.2 39.0 3.2 41.0 4.1 42.0 1.9 43.0 5.0 44.0 7.0 46.0 3.4 50.0 5.4 51.0 9.9 52.0 3.0 52.5 1.6 53.0 5.3 54.0 1.5 55.0 5.1 56.0 1.6 57.0 4.4 60.0 1.2 61.0 1.3 62.0 2.8 63.0 3.4 63.5 1.2 65.0 1.0 66.5 1.3 67.0 2.9 67.5 1.5 68.0 1.6 69.0 4.1 70.0 1.5 71.0 2.3 73.0 1.5 74.0 48.4 75.0 9.6 76.0 8.5 77.0 10.8 78.0 6.9 79.0 3.0 80.0 1.6 81.0 2.4 82.0 2.1 83.0 3.3 84.0 1.3 85.0 1.3 89.0 1.9 90.0 1.1 91.0 1.5 95.0 1.7 96.0 1.6 97.0 2.4 98.0 1.5 104.0 3.6 105.0 11.1 106.0 10.7 107.0 11.0 108.0 2.0 109.0 1.0 111.0 1.3 127.0 11.7 128.0 20.8 130.5 1.3 131.0 1.3 133.0 2.9 134.0 4.7 135.0 2.5 194.0 3.1 204.0 1.1 231.0 1.7 232.0 12.4 233.0 47.9 234.0 9.5 254.0 1.8 260.0 1.5 261.0 5.5 262.0 1.9 307.0 2.4 358.0 1.1 359.0 100.0 360.0 27.5 361.0 2.0 387.0 3.6 388.0 5.1 389.0 1.0 433.0 9.8 434.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H9 I2 N O3 0.040 g : 0.5 ml DMSO-d6 3,5-diiodo-L-tyrosine 
Assign. Shift(ppm)
A 7.638 B 3.463 C *1 2.997 D *1 2.812
Hz ppm Int.3052.73 7.639 1000 1390.14 3.479 73 1385.13 3.466 93 1382.81 3.461 98 1377.81 3.448 83 1208.37 3.024 52 1203.61 3.012 57 1193.97 2.988 76 1189.33 2.976 64 1133.91 2.838 65 1126.46 2.819 70 1123.05 2.811 25 1122.56 2.809 25 1119.51 2.802 57 1112.06 2.783 49
KBr disc
nujol mull
