UTP (C9 H15 N2 O15 P3)

bmst000239 Theoretical Data

Entry STAR file: bmst000239.str
Generated Data for: UTP
BMRB Entry DOI: doi:10.13018/BMST000239
PDB file: bmst000239

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Natural Isotopic formula weight: 484.1410830000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P1-2.621
2P21.367
3P36.052
4N19157.580
5N20166.106
6C2174.600
7C22110.369
8C2389.877
9C2477.957
10C2577.892
11C26157.080
12C27166.995
13C28151.807
14C29108.749
15H307.737
16H317.355
17H324.736
18H336.845
19H343.590
20H350.990
21H367.235
22H375.745
23H385.751
24H396.061
25H405.421
26H414.920
27H425.778
28H438.368
29H446.822

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