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 IDAtom IDValue
1C191.857
2C273.137
3C449.806
4C589.171
5C7102.253
6C834.041
7N941.552
8C1144.800
9C1367.772
10C1493.915
11N1540.137
12C1681.623
13C1750.599
14C2073.850
15C2181.103
16C2266.610
17N2334.051
18C2470.570
19C2572.665
20C2975.534
21C3041.092
22N3329.763
23H343.756
24H354.822
25H363.645
26H374.217
27H387.943
28H396.737
29H401.689
30H413.456
31H422.532
32H430.013
33H443.837
34H453.603
35H466.389
36H47-0.209
37H482.725
38H494.907
39H504.054
40H514.333
41H524.503
42H533.104
43H544.418
44H554.128
45H562.295
46H57-0.097
47H585.712
48H595.126
49H602.172
50H610.511
51H620.150
52H633.740
53H643.536
54H653.555
55H662.197
56H670.464
57H682.514
58H691.536

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