ITP (C10 H15 N4 O14 P3)

bmst000273 Theoretical Data

Entry STAR file: bmst000273.str
Generated Data for: ITP
BMRB Entry DOI: doi:10.13018/BMST000273
PDB file: bmst000273

Displaying

Natural Isotopic formula weight: 508.1657830000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P1-3.411
2P2-1.283
3P35.551
4N18162.763
5N19128.595
6N20307.595
7N21295.792
8C2269.054
9C2393.934
10C2485.076
11C2579.778
12C2674.352
13C27134.377
14C28162.329
15C29127.420
16C30138.719
17C31127.143
18H327.897
19H337.915
20H344.927
21H356.520
22H361.278
23H370.892
24H389.798
25H395.490
26H405.072
27H417.357
28H425.428
29H434.469
30H444.934
31H459.450
32H468.290

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