4-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE(2492-87-7) MS
Product Name4-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE
CAS2492-87-7
Molecular FormulaC12H15NO8
Molecular Weight301.25
InChIInChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/s3
InChIKey IFBHRQDFSNCLOZ-RGPAMQPRNA-N
Smiles[C@@H]1(OC2=CC=C([N+]([O-])=O)C=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO |&1:0,12,13,15,17,r|
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MassMS-NW-2318 p-nitrophenyl beta-D-glucopyranoside C12H15NO8 (H2O) (Mass of molecular ion: 301)
Source Temperature: 270 °C Sample Temperature: 230 °C Direct, 75 eV
14.0 3.2 15.0 16.8 17.0 5.8 18.0 27.6 19.0 24.1 25.0 1.4 26.0 8.9 27.0 28.0 28.0 22.5 29.0 45.5 30.0 16.2 31.0 48.7 32.0 2.3 37.0 4.2 38.0 10.9 39.0 55.8 40.0 5.0 41.0 23.9 42.0 17.8 43.0 61.5 44.0 14.8 45.0 54.5 46.0 1.6 47.0 7.2 49.0 1.8 50.0 11.7 51.0 8.8 52.0 8.3 53.0 18.0 54.0 5.4 55.0 28.2 56.0 17.7 57.0 82.4 58.0 4.6 59.0 6.1 60.0 79.7 61.0 56.6 62.0 7.0 63.0 15.6 64.0 9.8 65.0 65.6 66.0 5.3 67.0 1.8 68.0 4.3 69.0 46.6 70.0 13.0 71.0 29.8 72.0 8.6 73.0 100.0 74.0 13.0 75.0 10.1 76.0 8.0 77.0 7.3 78.0 2.4 79.0 3.2 80.0 4.2 81.0 25.4 82.0 2.5 83.0 4.8 84.0 2.3 85.0 91.0 86.0 6.7 87.0 56.8 88.0 3.5 89.0 5.9 90.0 1.7 91.0 25.9 92.0 4.9 93.0 22.6 94.0 7.2 95.0 2.9 96.0 3.1 97.0 22.4 98.0 11.2 99.0 12.3 100.0 1.1 101.0 8.3 102.0 2.7 103.0 8.9 106.0 1.4 107.0 4.7 108.0 2.2 109.0 49.6 110.0 4.0 112.0 1.0 113.0 2.4 114.0 1.4 115.0 6.5 116.0 2.1 118.0 1.1 122.0 1.8 123.0 20.0 124.0 3.1 126.0 2.4 127.0 35.0 128.0 2.8 131.0 2.4 133.0 1.2 135.0 1.0 136.0 1.9 139.0 63.7 140.0 12.3 141.0 1.5 144.0 5.2 145.0 60.2 146.0 4.6 147.0 1.2 152.0 2.5 162.0 1.7 163.0 10.6 164.0 1.0 165.0 2.3 181.0 2.0 182.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H15 N O8 0.030 g : 0.5 ml DMSO-d6 p-nitrophenyl beta-D-glucopyranoside 
Assign. Shift(ppm)
A 8.217 B 7.237 C 5.48 D 5.19 E 5.12 F 5.10 G 4.63 J *1 3.707 K *1 3.490 L 3.43 M 3.32 N 3.30 P 3.208 H2O signal at 3.43 ppm removed. assigned by H-H and C-H COSY. J(C,N)=4.9 Hz J(D,M)=4.8 Hz J(E,P)=5.4 Hz J(F,N)=7.5 Hz J(G,J)=J(G,K)=5.6 Hz J(J,K)=-11.4 Hz J(J,L)=1.7 Hz J(P,L)=J(P,M)=9.0 Hz
Hz ppm Int.3292.85 8.240 73 3289.31 8.231 920 3287.11 8.225 274 3284.79 8.220 58 3282.23 8.213 271 3280.03 8.208 1000 3276.61 8.199 108 2900.63 7.258 82 2897.22 7.250 893 2895.02 7.244 271 2892.46 7.238 60 2890.01 7.232 255 2887.82 7.226 863 2884.40 7.218 98 2194.82 5.492 389 2189.94 5.480 400 2076.66 5.197 396 2071.90 5.185 403 2047.61 5.124 545 2042.24 5.111 659 2033.81 5.089 307 1854.98 4.642 193 1849.37 4.628 406 1843.51 4.613 209 1490.84 3.731 84 1489.14 3.727 97 1485.11 3.717 91 1483.64 3.713 112 1479.13 3.702 134 1477.42 3.697 125 1473.63 3.688 128 1472.29 3.684 124 1406.86 3.521 84 1404.66 3.515 38 1400.88 3.506 174 1397.95 3.498 73 1395.02 3.491 193 1389.40 3.477 157 1384.16 3.464 97 1383.18 3.461 89 1380.25 3.454 188 1378.78 3.450 158 1374.51 3.440 179 1374.02 3.439 173 1373.78 3.438 173 1372.92 3.436 172 1372.44 3.435 170 1371.95 3.433 169 1371.22 3.432 168 1370.85 3.431 168 1370.48 3.430 167 1370.24 3.429 167 1369.02 3.426 165 1368.53 3.425 164 1367.55 3.422 162 1366.94 3.421 161 1366.46 3.420 160 1366.09 3.419 160 1365.60 3.417 159 1364.99 3.416 158 1364.38 3.414 157 1363.89 3.413 156 1363.65 3.413 156 1363.04 3.411 155 1362.79 3.410 155 1362.43 3.410 154 1361.82 3.408 153 1361.08 3.406 153 1360.47 3.405 159 1358.89 3.401 83 1357.91 3.398 87 1356.08 3.394 85 1339.60 3.352 38 1330.69 3.330 147 1325.07 3.316 224 1322.63 3.310 323 1319.95 3.303 302 1315.31 3.292 173 1311.77 3.283 56 1306.52 3.270 53 1292.60 3.235 86 1290.04 3.228 45 1287.23 3.221 102 1283.57 3.212 126 1278.08 3.198 123 1274.66 3.190 72 1271.85 3.183 34 1269.17 3.176 55
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
