N1-(2-oxopropyl)-2-phenylacetamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01261 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14) | |
| Note 1 | 23,24?25,26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(2-oxopropyl)-2-phenylacetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.18 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.18 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.351 | 8.166 | 8.166 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.409 | 1.5 | 8.166 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.409 | 0 | 8.166 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.347 | 1.5 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.347 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.683 | -14.0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.683 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.129 | -14.0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.129 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666233 | standard |
| 4.12882 | 0.66632 | standard |
| 7.33948 | 0.230543 | standard |
| 7.35245 | 0.372747 | standard |
| 7.36252 | 0.142069 | standard |
| 7.39739 | 0.204238 | standard |
| 7.41055 | 0.222596 | standard |
| 7.42399 | 0.080319 | standard |
| 2.18011 | 0.690685 | standard |
| 3.68289 | 0.461879 | standard |
| 4.12882 | 0.461824 | standard |
| 7.37298 | 1.0 | standard |
| 2.18011 | 0.756835 | standard |
| 3.68288 | 0.505181 | standard |
| 4.12882 | 0.50519 | standard |
| 7.37331 | 1.0 | standard |
| 2.18011 | 0.854563 | standard |
| 3.68288 | 0.569892 | standard |
| 4.12882 | 0.570174 | standard |
| 7.26693 | 0.0335001 | standard |
| 7.37339 | 1.0 | standard |
| 7.56677 | 0.00803312 | standard |
| 2.18011 | 0.913784 | standard |
| 3.68288 | 0.609445 | standard |
| 4.12882 | 0.609557 | standard |
| 7.21555 | 0.0105611 | standard |
| 7.27774 | 0.0399962 | standard |
| 7.37338 | 1.0 | standard |
| 7.54812 | 0.00902712 | standard |
| 2.18011 | 0.98878 | standard |
| 3.68288 | 0.659428 | standard |
| 4.12882 | 0.659462 | standard |
| 7.23797 | 0.0140861 | standard |
| 7.28632 | 0.048434 | standard |
| 7.37328 | 1.0 | standard |
| 7.53275 | 0.0102851 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666688 | standard |
| 4.12882 | 0.667062 | standard |
| 7.32292 | 0.118267 | standard |
| 7.36209 | 0.445246 | standard |
| 7.38385 | 0.40447 | standard |
| 7.4127 | 0.122749 | standard |
| 7.45145 | 0.0340572 | standard |
| 7.46486 | 0.026939 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666868 | standard |
| 4.12882 | 0.666925 | standard |
| 7.32055 | 0.0517 | standard |
| 7.33227 | 0.173283 | standard |
| 7.3569 | 0.383764 | standard |
| 7.3692 | 0.201808 | standard |
| 7.38925 | 0.27452 | standard |
| 7.41286 | 0.143979 | standard |
| 7.438 | 0.0461751 | standard |
| 7.44296 | 0.0418335 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666036 | standard |
| 4.12882 | 0.665988 | standard |
| 7.32792 | 0.0704804 | standard |
| 7.33586 | 0.198243 | standard |
| 7.35471 | 0.375859 | standard |
| 7.36665 | 0.169673 | standard |
| 7.39285 | 0.237441 | standard |
| 7.41197 | 0.181075 | standard |
| 7.43096 | 0.0582989 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666695 | standard |
| 4.12882 | 0.666254 | standard |
| 7.33294 | 0.089857 | standard |
| 7.33802 | 0.216541 | standard |
| 7.35342 | 0.371838 | standard |
| 7.36435 | 0.15403 | standard |
| 7.39546 | 0.218477 | standard |
| 7.40328 | 0.0568532 | standard |
| 7.4111 | 0.205593 | standard |
| 7.42714 | 0.0707598 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.667081 | standard |
| 4.12882 | 0.666588 | standard |
| 7.33948 | 0.230654 | standard |
| 7.35245 | 0.372928 | standard |
| 7.36252 | 0.142138 | standard |
| 7.39739 | 0.204338 | standard |
| 7.41055 | 0.222703 | standard |
| 7.42399 | 0.080358 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666488 | standard |
| 4.12882 | 0.666184 | standard |
| 7.34052 | 0.243824 | standard |
| 7.35168 | 0.382575 | standard |
| 7.3611 | 0.133637 | standard |
| 7.39878 | 0.19639 | standard |
| 7.41025 | 0.233107 | standard |
| 7.42174 | 0.0889956 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666406 | standard |
| 4.12882 | 0.666531 | standard |
| 7.34096 | 0.250688 | standard |
| 7.35134 | 0.393487 | standard |
| 7.36052 | 0.13089 | standard |
| 7.39942 | 0.192844 | standard |
| 7.41013 | 0.236725 | standard |
| 7.42091 | 0.0925563 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666221 | standard |
| 4.12882 | 0.666138 | standard |
| 7.34131 | 0.257312 | standard |
| 7.3511 | 0.402629 | standard |
| 7.35996 | 0.127661 | standard |
| 7.39997 | 0.19019 | standard |
| 7.41004 | 0.240374 | standard |
| 7.42009 | 0.0947849 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666672 | standard |
| 4.12882 | 0.666439 | standard |
| 7.34192 | 0.271235 | standard |
| 7.35066 | 0.427946 | standard |
| 7.35907 | 0.122821 | standard |
| 7.40091 | 0.183665 | standard |
| 7.40988 | 0.248817 | standard |
| 7.41883 | 0.101025 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666128 | standard |
| 4.12882 | 0.666654 | standard |
| 7.34218 | 0.279698 | standard |
| 7.3505 | 0.438718 | standard |
| 7.35868 | 0.120465 | standard |
| 7.40127 | 0.182326 | standard |
| 7.40981 | 0.249781 | standard |
| 7.41825 | 0.102612 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.666741 | standard |
| 4.12882 | 0.666537 | standard |
| 7.34239 | 0.290605 | standard |
| 7.35038 | 0.449212 | standard |
| 7.35831 | 0.118948 | standard |
| 7.40166 | 0.179104 | standard |
| 7.40975 | 0.253108 | standard |
| 7.41779 | 0.106226 | standard |
| 2.18011 | 1.0 | standard |
| 3.68288 | 0.667022 | standard |
| 4.12882 | 0.666502 | standard |
| 7.34348 | 0.289366 | standard |
| 7.34976 | 0.399084 | standard |
| 7.35671 | 0.110458 | standard |
| 7.40327 | 0.172336 | standard |
| 7.4095 | 0.261941 | standard |
| 7.41573 | 0.113944 | standard |