Kanamycin (C18 H36 N4 O11)
bmst000322 Theoretical Data
Entry STAR file: bmst000322.str
Generated Data for: Kanamycin
BMRB Entry DOI: doi:10.13018/BMST000322
PDB file: bmst000322
Displaying
Natural Isotopic formula weight: 484.4986400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 91.857 |
| 2 | C2 | 73.137 |
| 3 | C4 | 49.806 |
| 4 | C5 | 89.171 |
| 5 | C7 | 102.253 |
| 6 | C8 | 34.041 |
| 7 | N9 | 41.552 |
| 8 | C11 | 44.800 |
| 9 | C13 | 67.772 |
| 10 | C14 | 93.915 |
| 11 | N15 | 40.137 |
| 12 | C16 | 81.623 |
| 13 | C17 | 50.599 |
| 14 | C20 | 73.850 |
| 15 | C21 | 81.103 |
| 16 | C22 | 66.610 |
| 17 | N23 | 34.051 |
| 18 | C24 | 70.570 |
| 19 | C25 | 72.665 |
| 20 | C29 | 75.534 |
| 21 | C30 | 41.092 |
| 22 | N33 | 29.763 |
| 23 | H34 | 3.756 |
| 24 | H35 | 4.822 |
| 25 | H36 | 3.645 |
| 26 | H37 | 4.217 |
| 27 | H38 | 7.943 |
| 28 | H39 | 6.737 |
| 29 | H40 | 1.689 |
| 30 | H41 | 3.456 |
| 31 | H42 | 2.532 |
| 32 | H43 | 0.013 |
| 33 | H44 | 3.837 |
| 34 | H45 | 3.603 |
| 35 | H46 | 6.389 |
| 36 | H47 | -0.209 |
| 37 | H48 | 2.725 |
| 38 | H49 | 4.907 |
| 39 | H50 | 4.054 |
| 40 | H51 | 4.333 |
| 41 | H52 | 4.503 |
| 42 | H53 | 3.104 |
| 43 | H54 | 4.418 |
| 44 | H55 | 4.128 |
| 45 | H56 | 2.295 |
| 46 | H57 | -0.097 |
| 47 | H58 | 5.712 |
| 48 | H59 | 5.126 |
| 49 | H60 | 2.172 |
| 50 | H61 | 0.511 |
| 51 | H62 | 0.150 |
| 52 | H63 | 3.740 |
| 53 | H64 | 3.536 |
| 54 | H65 | 3.555 |
| 55 | H66 | 2.197 |
| 56 | H67 | 0.464 |
| 57 | H68 | 2.514 |
| 58 | H69 | 1.536 |
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773