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MassMS-IW-0783 6-aza-2-thiouridine C8H11N3O5S (Mass of molecular ion: 261)
Source Temperature: 140 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 2.6 17.0 1.1 18.0 6.2 19.0 4.2 27.0 4.1 28.0 10.5 29.0 8.2 30.0 2.3 31.0 10.9 39.0 1.4 40.0 1.1 41.0 6.7 42.0 6.7 43.0 27.5 44.0 4.2 45.0 12.6 46.0 1.8 47.0 1.3 54.0 1.3 55.0 7.5 56.0 3.4 57.0 26.3 58.0 4.8 59.0 4.5 60.0 12.2 61.0 9.8 68.0 2.8 69.0 11.6 70.0 2.9 71.0 12.4 72.0 2.2 73.0 23.8 74.0 5.8 75.0 3.8 83.0 3.7 84.0 3.6 85.0 28.5 86.0 6.7 87.0 2.4 88.0 1.2 96.0 1.1 97.0 4.2 98.0 1.6 99.0 1.1 100.0 1.3 101.0 3.2 102.0 1.5 103.0 4.3 104.0 1.0 105.0 2.5 109.0 1.6 111.0 1.1 113.0 2.8 114.0 12.3 115.0 3.0 116.0 1.6 127.0 1.3 129.0 15.3 130.0 43.7 131.0 7.3 132.0 100.0 133.0 11.1 134.0 1.8 141.0 2.2 142.0 2.6 143.0 1.1 146.0 2.0 154.0 1.4 157.0 1.2 159.0 1.0 160.0 5.7 161.0 1.0 169.0 77.6 170.0 7.3 171.0 7.5 172.0 4.5 173.0 21.3 174.0 1.7 175.0 1.0 189.0 5.3 190.0 1.5 200.0 1.0 216.0 1.4 230.0 1.1 243.0 3.8 244.0 1.4 262.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H11 N3 O5 S 0.038 g : 0.5 ml DMSO-d6 6-aza-2-thiouridine 
Assign. Shift(ppm)
A 13.37 B 7.860 C 6.799 C 6.799 D 5.33 E 5.06 F 4.66 G 4.19 J 4.03 K 3.823 L 3.554 M 3.410 assigned by H-H COSY and addition of D2O. J(A,B)=0.6 Hz J(C,G)=2.8 Hz J(D,G)=4.0 Hz J(E,J)=4.0 Hz J(J,K)=4.2 Hz J(L,M)=-11.7 Hz J(L,K)=2.9 Hz J(M,K)=5.3 Hz J(G,J)=4.2 Hz
Hz ppm Int.5341.68 13.366 171 3141.85 7.862 1000 3141.31 7.861 966 2718.92 6.804 403 2716.18 6.797 403 2133.34 5.339 118 2129.49 5.329 121 2024.72 5.067 96 2024.17 5.065 96 2023.44 5.064 95 2022.89 5.062 95 2021.06 5.058 98 2020.69 5.057 98 2020.33 5.056 98 1861.34 4.658 90 1672.13 4.184 153 1610.77 4.031 120 1610.22 4.030 120 1607.84 4.024 124 1535.85 3.843 88 1532.00 3.834 122 1529.99 3.829 182 1525.96 3.819 182 1523.95 3.814 115 1519.92 3.804 87 1428.88 3.576 76 1428.52 3.575 76 1427.42 3.572 75 1425.95 3.568 76 1416.98 3.546 114 1415.14 3.541 108 1370.82 3.431 88 1368.80 3.425 84 1365.69 3.418 94 1361.84 3.408 78 1359.83 3.403 81 1359.46 3.402 81 1356.71 3.395 72 1356.16 3.394 71 1354.88 3.391 73 1354.52 3.390 73
in DMSO-d6
KBr disc
nujol mull
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