Tobramycin(32986-56-4) IR1
Product NameTobramycin
CAS32986-56-4
Molecular FormulaC18H37N5O9
Molecular Weight467.52
InChIInChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/s3
InChIKey NLVFBUXFDBBNBW-TYINOFMDNA-N
SmilesO([C@]1([H])[C@@H]([C@@H](N)[C@H](O)[C@@H](CO)O1)O)[C@H]1[C@@H](C[C@H](N)[C@@H](O[C@]2([H])[C@@H](C[C@H](O)[C@@H](CN)O2)N)[C@@H]1O)N |&1:1,3,4,6,8,13,14,16,18,20,22,24,26,31,r|
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MassMS2014-05044CW tobramycin C18H37N5O9 (Mass of molecular ion: 467)
Source Temperature: 250 °C Sample Temperature: 260 °C Direct, 70 eV
15.0 5.9 16.0 18.8 17.0 24.4 18.0 61.4 19.0 3.3 26.0 2.3 27.0 8.5 28.0 26.6 29.0 9.7 30.0 81.6 31.0 12.1 32.0 1.1 37.0 1.0 38.0 2.0 39.0 9.9 40.0 3.2 41.0 21.4 42.0 31.6 43.0 44.2 44.0 67.2 45.0 15.8 46.0 6.3 50.0 2.0 51.0 3.9 52.0 5.8 53.0 7.0 54.0 8.3 55.0 9.4 56.0 40.4 57.0 17.1 58.0 21.9 59.0 86.0 60.0 49.6 61.0 4.2 63.0 1.8 64.0 1.4 65.0 5.9 66.0 4.1 67.0 7.2 68.0 48.1 69.0 20.1 70.0 12.8 71.0 80.9 72.0 68.4 73.0 14.0 74.0 10.6 75.0 1.8 76.0 1.2 77.0 2.0 78.0 2.9 79.0 5.5 80.0 16.5 81.0 10.1 82.0 17.1 83.0 8.8 84.0 36.1 85.0 20.6 86.0 36.9 87.0 6.2 88.0 12.5 89.0 1.9 90.0 3.9 91.0 3.6 92.0 8.6 93.0 10.7 94.0 6.0 95.0 4.0 96.0 7.1 97.0 7.0 98.0 33.5 99.0 7.6 100.0 8.1 101.0 6.7 102.0 22.7 103.0 3.8 104.0 1.7 105.0 1.2 106.0 1.7 107.0 4.3 108.0 9.6 109.0 24.0 110.0 35.7 111.0 11.0 112.0 7.2 113.0 3.2 114.0 8.5 115.0 2.7 116.0 3.9 117.0 1.7 118.0 39.9 119.0 4.1 120.0 11.0 121.0 3.6 122.0 2.2 123.0 2.0 124.0 3.8 125.0 16.8 126.0 25.0 127.0 16.9 128.0 14.0 129.0 6.7 130.0 40.2 131.0 4.5 132.0 2.5 133.0 2.9 134.0 2.5 135.0 2.5 136.0 1.6 137.0 1.5 138.0 1.4 139.0 1.5 140.0 1.4 141.0 1.2 142.0 1.7 143.0 9.4 144.0 18.9 145.0 100.0 146.0 25.2 147.0 3.8 148.0 2.0 149.0 1.6 150.0 1.8 151.0 2.2 152.0 1.3 153.0 1.1 154.0 1.2 155.0 1.9 156.0 2.1 157.0 1.6 158.0 1.6 159.0 1.6 160.0 3.1 161.0 3.7 162.0 37.7 163.0 40.0 164.0 4.0 165.0 1.1 167.0 1.2 168.0 1.3 169.0 1.9 170.0 1.4 171.0 2.8 172.0 2.3 173.0 12.6 174.0 2.6 175.0 3.0 176.0 1.3 178.0 1.7 179.0 1.0 180.0 5.8 181.0 1.3 182.0 1.0 183.0 1.3 184.0 1.4 185.0 2.3 186.0 2.3 187.0 4.8 188.0 2.2 189.0 1.9 190.0 1.5 191.0 35.0 192.0 3.7 193.0 1.2 197.0 1.0 198.0 1.0 199.0 1.5 200.0 1.6 201.0 2.8 202.0 2.5 203.0 34.9 204.0 24.4 205.0 9.9 206.0 1.6 214.0 1.5 215.0 1.6 216.0 1.7 217.0 2.3 218.0 1.4 219.0 3.2 220.0 1.5 221.0 1.8 222.0 5.1 223.0 1.1 228.0 2.1 229.0 1.2 231.0 1.2 232.0 7.5 233.0 3.2 234.0 1.3 235.0 3.4 236.0 1.3 252.0 2.9 253.0 1.2 269.0 3.1 270.0 1.3 271.0 1.3 274.0 3.0 288.0 1.3 289.0 1.4 291.0 1.1 306.0 10.0 307.0 1.9 324.0 4.1 334.0 1.0 352.0 1.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C18 H37 N5 O9 0.039 g : 0.5 ml DMSO-d6 tobramycin 
Assign. Shift(ppm)
A 4.878 B 4.809 C 3.748 D *1 3.577 E *1 3.42 F 3.39 G 3.38 J 3.208 K 3.118 L *2 3.00 M *2 2.99 N 2.97 P *3 2.81 Q 2.78 R 2.74 S 2.63 to 2.57 T *3 2.56 U 1.79 V 1.426 W 1.024 J(A,K)=3.8HZ J(B,R)=3.5HZ J(C,D)=2.1HZ J(C,E)=5.7HZ J(C,N)=9.9HZ J(D,E)=11.4HZ J(J,U)=4.4HZ J(K,Q)=9.9HZ J(P,T)=13.2HZ J(P,G)=3.3HZ J(Q,N)=9.7HZ J(T,G)=6.8HZ ASSIGNED BY H-H COSY.
Hz ppm Int.1920.17 4.805 719 1506.47 3.770 255 1504.52 3.765 278 1501.10 3.757 317 1499.02 3.751 306 1496.83 3.746 309 1494.63 3.740 314 1491.33 3.732 309 1489.14 3.727 281 1436.89 3.596 384 1434.81 3.591 422 1425.54 3.567 572 1423.71 3.563 492 1375.61 3.443 457 1370.00 3.429 485 1363.89 3.413 746 1358.52 3.400 606 1354.61 3.390 1000 1348.75 3.375 445 1345.46 3.367 723 1342.04 3.359 337 1294.80 3.240 292 1290.41 3.229 299 1283.94 3.213 393 1280.52 3.205 364 1279.54 3.202 365 1274.41 3.189 277 1269.78 3.178 264 1253.05 3.136 526 1249.51 3.127 492 1243.16 3.111 569 1239.50 3.102 575 1208.86 3.025 456 1201.54 3.007 625 1199.46 3.002 880 1196.66 2.995 672 1192.75 2.985 863 1190.06 2.978 679 1187.13 2.971 913 1183.84 2.963 553 1177.37 2.947 553 1131.23 2.831 415 1127.93 2.823 466 1118.04 2.798 970 1115.23 2.791 565 1108.28 2.774 815 1102.17 2.758 371 1098.63 2.749 713 1094.36 2.739 350 1092.04 2.733 264 1089.72 2.727 349 1085.82 2.717 439 1081.79 2.707 321 1062.26 2.658 292 1058.59 2.649 302 1050.29 2.629 419 1049.93 2.628 418 1049.44 2.626 415 1046.51 2.619 410 1044.80 2.615 406 1040.65 2.604 466 1032.96 2.585 731 1028.56 2.574 459 1028.32 2.574 459 1026.12 2.568 594 1020.02 2.553 566 1013.18 2.536 427 1007.20 2.521 189 1006.10 2.518 183 1003.17 2.511 171 1002.56 2.509 169 1001.71 2.507 168 1001.22 2.506 168 1000.98 2.505 168 999.88 2.502 164 733.76 1.837 70 733.03 1.835 73 726.56 1.818 207 726.20 1.818 206 722.05 1.807 422 717.29 1.795 510 713.13 1.785 400 710.57 1.778 441 708.74 1.774 406 704.71 1.764 398 695.56 1.741 75 587.28 1.470 163 575.56 1.441 370 563.72 1.411 347 552.00 1.382 137 427.49 1.070 137 415.28 1.040 330 408.08 1.022 71 402.95 1.009 323 390.50 0.978 120
in CDCl3
KBr disc
nujol mull
