Methyl N-acetyl-alpha-D-glucosaminide (C9 H17 N O6)

bmst000327 Theoretical Data

Entry STAR file: bmst000327.str
Generated Data for: Methyl N-acetyl-alpha-D-glucosaminide
BMRB Entry DOI: doi:10.13018/BMST000327
PDB file: bmst000327

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Natural Isotopic formula weight: 235.2343800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C155.816
2C272.905
3C395.755
4C568.463
5C683.761
6N7114.224
7C8168.604
8C1358.891
9C1518.279
10C1654.274
11H173.557
12H185.189
13H195.703
14H204.445
15H215.098
16H226.436
17H230.377
18H240.448
19H254.208
20H265.815
21H270.013
22H282.432
23H293.600
24H302.774
25H315.004
26H323.958
27H335.358

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