N-acetyl-L-alanine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01476 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Acetamidopropionic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 16 | 13 | 14 | 15 | |
|---|---|---|---|---|---|---|---|
| 10 | 1.317 | -12.5 | -12.5 | 7.233 | 0 | 0 | 0 |
| 11 | 0 | 1.317 | -12.5 | 7.233 | 0 | 0 | 0 |
| 12 | 0 | 0 | 1.317 | 7.233 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 4.109 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 1.999 | -14.9 | -14.9 |
| 14 | 0 | 0 | 0 | 0 | 0 | 1.999 | -14.9 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 1.999 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.30815 | 0.51206 | standard |
| 1.3262 | 0.511336 | standard |
| 1.99899 | 1.0 | standard |
| 4.08234 | 0.04564 | standard |
| 4.1004 | 0.128955 | standard |
| 4.11847 | 0.128725 | standard |
| 4.13652 | 0.0455318 | standard |
| 1.22422 | 0.470588 | standard |
| 1.4044 | 0.535759 | standard |
| 1.99899 | 1.0 | standard |
| 3.84773 | 0.05485 | standard |
| 4.02658 | 0.125654 | standard |
| 4.20703 | 0.112657 | standard |
| 4.38834 | 0.0382971 | standard |
| 1.25575 | 0.488597 | standard |
| 1.37604 | 0.527215 | standard |
| 1.99899 | 1.0 | standard |
| 3.93278 | 0.0510034 | standard |
| 4.05287 | 0.126812 | standard |
| 4.17311 | 0.120752 | standard |
| 4.29362 | 0.0409734 | standard |
| 1.27136 | 0.497553 | standard |
| 1.36163 | 0.522667 | standard |
| 1.99899 | 1.0 | standard |
| 3.97614 | 0.0485672 | standard |
| 4.06632 | 0.127691 | standard |
| 4.15654 | 0.123929 | standard |
| 4.24685 | 0.043089 | standard |
| 1.27651 | 0.501283 | standard |
| 1.35674 | 0.519385 | standard |
| 1.99899 | 1.0 | standard |
| 3.9907 | 0.0481926 | standard |
| 4.07089 | 0.126447 | standard |
| 4.15114 | 0.126344 | standard |
| 4.23141 | 0.0440152 | standard |
| 1.28064 | 0.502994 | standard |
| 1.35285 | 0.518236 | standard |
| 1.99899 | 1.0 | standard |
| 4.00239 | 0.0470624 | standard |
| 4.07454 | 0.12659 | standard |
| 4.14685 | 0.12731 | standard |
| 4.21903 | 0.0440868 | standard |
| 1.29903 | 0.511807 | standard |
| 1.33514 | 0.512613 | standard |
| 1.99899 | 1.0 | standard |
| 4.0555 | 0.0456618 | standard |
| 4.09157 | 0.128276 | standard |
| 4.12775 | 0.128833 | standard |
| 4.16386 | 0.0452128 | standard |
| 1.3051 | 0.511337 | standard |
| 1.32917 | 0.511676 | standard |
| 1.99899 | 1.0 | standard |
| 4.07333 | 0.0456361 | standard |
| 4.09742 | 0.128642 | standard |
| 4.1215 | 0.128165 | standard |
| 4.14563 | 0.0453949 | standard |
| 1.30815 | 0.511421 | standard |
| 1.3262 | 0.511881 | standard |
| 1.99899 | 1.0 | standard |
| 4.08234 | 0.0455728 | standard |
| 4.10033 | 0.127893 | standard |
| 4.11847 | 0.128724 | standard |
| 4.13652 | 0.0456348 | standard |
| 1.30995 | 0.512816 | standard |
| 1.32442 | 0.512058 | standard |
| 1.99899 | 1.0 | standard |
| 4.08769 | 0.0456518 | standard |
| 4.10218 | 0.128802 | standard |
| 4.11658 | 0.128895 | standard |
| 4.13107 | 0.0456478 | standard |
| 1.31117 | 0.511939 | standard |
| 1.32323 | 0.512449 | standard |
| 1.99899 | 1.0 | standard |
| 4.09125 | 0.0455986 | standard |
| 4.10337 | 0.128043 | standard |
| 4.11536 | 0.12891 | standard |
| 4.12741 | 0.0456508 | standard |
| 1.31204 | 0.512066 | standard |
| 1.32234 | 0.511505 | standard |
| 1.99899 | 1.0 | standard |
| 4.09383 | 0.0456208 | standard |
| 4.10416 | 0.128829 | standard |
| 4.11453 | 0.129005 | standard |
| 4.12483 | 0.0456429 | standard |
| 1.31236 | 0.511069 | standard |
| 1.32204 | 0.512128 | standard |
| 1.99899 | 1.0 | standard |
| 4.09492 | 0.045695 | standard |
| 4.10453 | 0.129103 | standard |
| 4.11417 | 0.128675 | standard |
| 4.12374 | 0.0456611 | standard |
| 1.3127 | 0.511663 | standard |
| 1.32174 | 0.512174 | standard |
| 1.99899 | 1.0 | standard |
| 4.09581 | 0.045662 | standard |
| 4.10482 | 0.128982 | standard |
| 4.11384 | 0.129219 | standard |
| 4.12285 | 0.0456681 | standard |
| 1.31322 | 0.51233 | standard |
| 1.32125 | 0.51279 | standard |
| 1.99899 | 1.0 | standard |
| 4.0973 | 0.045681 | standard |
| 4.10532 | 0.12925 | standard |
| 4.11335 | 0.128708 | standard |
| 4.12137 | 0.0456599 | standard |
| 1.31342 | 0.51177 | standard |
| 1.32103 | 0.511005 | standard |
| 1.99899 | 1.0 | standard |
| 4.09789 | 0.0455947 | standard |
| 4.10552 | 0.128657 | standard |
| 4.11315 | 0.128961 | standard |
| 4.12077 | 0.0455278 | standard |
| 1.31362 | 0.511941 | standard |
| 1.32085 | 0.511958 | standard |
| 1.99899 | 1.0 | standard |
| 4.09849 | 0.0456068 | standard |
| 4.10571 | 0.128698 | standard |
| 4.11295 | 0.128952 | standard |
| 4.12018 | 0.0454699 | standard |
| 1.31392 | 0.511619 | standard |
| 1.32046 | 0.512031 | standard |
| 1.99899 | 1.0 | standard |
| 4.09948 | 0.045656 | standard |
| 4.10601 | 0.127995 | standard |
| 4.11265 | 0.129014 | standard |
| 4.11919 | 0.0456751 | standard |
| 1.31441 | 0.512065 | standard |
| 1.31996 | 0.512151 | standard |
| 1.99899 | 1.0 | standard |
| 4.10096 | 0.0456158 | standard |
| 4.10654 | 0.128374 | standard |
| 4.11209 | 0.128675 | standard |
| 4.1177 | 0.0455556 | standard |