DTMP (C10 H15 N2 O8 P)

bmst000232 Theoretical Data

Entry STAR file: bmst000232.str
Generated Data for: dTMP
BMRB Entry DOI: doi:10.13018/BMST000232
PDB file: bmst000232

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Natural Isotopic formula weight: 322.2084610000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P10.895
2N10159.624
3N11164.657
4C1270.630
5C1315.357
6C14102.056
7C1594.834
8C1678.394
9C1742.289
10C18156.365
11C19168.822
12C20116.845
13C21147.412
14H223.909
15H233.675
16H240.799
17H257.220
18H265.003
19H275.548
20H283.244
21H293.267
22H302.389
23H316.005
24H325.234
25H335.980
26H343.641
27H353.722
28H367.913

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