D-cellobiose (C12 H22 O11)

bmst000174 Theoretical Data

Entry STAR file: bmst000174.str
Generated Data for: D-cellobiose
BMRB Entry DOI: doi:10.13018/BMST000174
PDB file: bmst000174

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Natural Isotopic formula weight: 342.2964800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C174.490
2C280.739
3C482.461
4C666.738
5C7108.483
6C879.114
7C10107.626
8C1378.976
9C1682.522
10C1784.204
11C1974.545
12C2068.341
13H245.662
14H254.096
15H264.385
16H275.222
17H284.801
18H296.386
19H304.033
20H313.212
21H325.451
22H33-0.229
23H344.160
24H352.231
25H361.875
26H374.586
27H384.174
28H392.874
29H403.602
30H414.861
31H425.201
32H43-0.425
33H441.826
34H45-0.076

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