BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Diethyl Oxalacetate ()

bmst000308 Theoretical Data

Entry STAR file: bmst000308.str
Generated Data for: Diethyl oxalacetate
BMRB Entry DOI: doi:10.13018/BMST000308
PDB file: bmst000308

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C111.191
2C260.820
3C4174.266
4C646.364
5C7200.187
6C9162.963
7C1260.733
8C1311.295
9H142.118
10H152.634
11H162.620
12H175.169
13H185.188
14H194.362
15H205.233
16H215.268
17H225.243
18H232.160
19H242.580
20H252.592

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