Amygdalin (C20 H27 N O11)

bmst000300 Theoretical Data

Entry STAR file: bmst000300.str
Generated Data for: Amygdalin
BMRB Entry DOI: doi:10.13018/BMST000300
PDB file: bmst000300

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Natural Isotopic formula weight: 457.4284800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1131.825
2C2130.885
3C3129.499
4C4131.689
5C5132.788
6C664.510
7C768.918
8C8122.692
9C9130.485
10C1078.321
11C1176.927
12C1270.185
13C1370.553
14C1476.827
15C1576.373
16C1674.558
17C1773.976
18C18104.492
19C1998.476
20C2067.315
21N21300.586
22H338.790
23H348.835
24H358.755
25H369.283
26H378.832
27H384.921
28H395.298
29H404.589
30H415.915
31H424.526
32H434.585
33H444.326
34H454.382
35H464.420
36H474.232
37H484.305
38H494.342
39H505.056
40H514.729
41H526.723
42H53-0.090
43H542.189
44H552.125
45H562.120
46H572.137
47H581.673
48H591.504

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