Adenosine (C10 H13 N5 O4)

bmst000008 Theoretical Data

Entry STAR file: bmst000008.str
Generated Data for: adenosine
BMRB Entry DOI: doi:10.13018/BMST000008
PDB file: bmst000008

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Natural Isotopic formula weight: 267.2413200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1152.078
2C2138.979
3C365.768
4C4120.545
5C5153.508
6C6148.173
7C792.396
8C877.364
9C982.178
10C1096.295
11N1185.948
12N12256.787
13N13234.455
14N14262.222
15N15182.424
16H209.899
17H219.328
18H224.587
19H234.399
20H245.332
21H254.995
22H265.107
23H277.252
24H285.471
25H296.263
26H300.165
27H310.386
28H326.588

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