1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02328 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 2.591 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 2.591 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 2.591 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.589 | 9.051 | 0 | 0 | 0 | 0 | 1.5 |
| 18 | 0 | 0 | 0 | 0 | 7.025 | 0 | 0 | 0 | 0 | 0.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.339 | -14.724 | 3.042 | 6.692 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 4.339 | 6.692 | 3.042 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.383 | -14.071 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.383 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.553 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.59054 | 1.0 | standard |
| 4.33048 | 0.113132 | standard |
| 4.33684 | 0.194602 | standard |
| 4.34153 | 0.144534 | standard |
| 4.34621 | 0.209054 | standard |
| 4.37545 | 0.204962 | standard |
| 4.37996 | 0.144114 | standard |
| 4.38482 | 0.195137 | standard |
| 4.39118 | 0.114992 | standard |
| 7.01728 | 0.157099 | standard |
| 7.03235 | 0.157933 | standard |
| 7.55346 | 0.225497 | standard |
| 7.58027 | 0.119018 | standard |
| 7.58205 | 0.111225 | standard |
| 7.59536 | 0.116501 | standard |
| 7.59716 | 0.111061 | standard |
| 2.59054 | 0.788787 | standard |
| 4.3608 | 1.0 | standard |
| 6.88556 | 0.0777992 | standard |
| 7.12049 | 0.168522 | standard |
| 7.53141 | 0.271509 | standard |
| 7.7087 | 0.0715641 | standard |
| 2.59054 | 0.860339 | standard |
| 4.36078 | 1.0 | standard |
| 6.93626 | 0.0980443 | standard |
| 7.09368 | 0.165602 | standard |
| 7.53843 | 0.330118 | standard |
| 7.6641 | 0.087837 | standard |
| 2.59054 | 0.969851 | standard |
| 4.3608 | 1.0 | standard |
| 6.95987 | 0.115987 | standard |
| 7.0787 | 0.172491 | standard |
| 7.54439 | 0.420651 | standard |
| 7.64346 | 0.104067 | standard |
| 2.59054 | 1.0 | standard |
| 4.36078 | 0.96338 | standard |
| 6.96744 | 0.120024 | standard |
| 7.07352 | 0.170652 | standard |
| 7.54673 | 0.450056 | standard |
| 7.63682 | 0.108695 | standard |
| 2.59054 | 1.0 | standard |
| 4.36082 | 0.895861 | standard |
| 6.97349 | 0.119252 | standard |
| 7.06916 | 0.163035 | standard |
| 7.54879 | 0.459832 | standard |
| 7.63171 | 0.110182 | standard |
| 2.59054 | 1.0 | standard |
| 4.30494 | 0.0416606 | standard |
| 4.31731 | 0.0882046 | standard |
| 4.35463 | 0.415542 | standard |
| 4.36692 | 0.413683 | standard |
| 4.40433 | 0.0881359 | standard |
| 4.41657 | 0.041825 | standard |
| 7.00166 | 0.141963 | standard |
| 7.04631 | 0.16244 | standard |
| 7.55523 | 0.279804 | standard |
| 7.60931 | 0.114466 | standard |
| 2.59054 | 1.0 | standard |
| 4.32399 | 0.0856567 | standard |
| 4.33141 | 0.129433 | standard |
| 4.33803 | 0.144238 | standard |
| 4.35134 | 0.297248 | standard |
| 4.37019 | 0.297174 | standard |
| 4.38365 | 0.143553 | standard |
| 4.39014 | 0.130508 | standard |
| 4.39754 | 0.0858019 | standard |
| 7.0095 | 0.150942 | standard |
| 7.03949 | 0.162861 | standard |
| 7.55417 | 0.238761 | standard |
| 7.57196 | 0.139515 | standard |
| 7.60221 | 0.115105 | standard |
| 7.6057 | 0.105631 | standard |
| 2.59054 | 1.0 | standard |
| 4.32697 | 0.0924133 | standard |
| 4.33419 | 0.167541 | standard |
| 4.33718 | 0.152207 | standard |
| 4.34358 | 0.161495 | standard |
| 4.34906 | 0.256189 | standard |
| 4.37251 | 0.252669 | standard |
| 4.37812 | 0.161421 | standard |
| 4.38428 | 0.152079 | standard |
| 4.38741 | 0.166927 | standard |
| 4.39456 | 0.0925797 | standard |
| 7.01341 | 0.155184 | standard |
| 7.03592 | 0.161481 | standard |
| 7.55378 | 0.230836 | standard |
| 7.57617 | 0.127348 | standard |
| 7.59873 | 0.115732 | standard |
| 7.6015 | 0.107817 | standard |
| 2.59054 | 1.0 | standard |
| 4.32898 | 0.103389 | standard |
| 4.33579 | 0.184058 | standard |
| 4.34235 | 0.150516 | standard |
| 4.3474 | 0.23198 | standard |
| 4.37413 | 0.231443 | standard |
| 4.37933 | 0.149458 | standard |
| 4.38577 | 0.184551 | standard |
| 4.39251 | 0.10249 | standard |
| 7.01574 | 0.15749 | standard |
| 7.03379 | 0.160555 | standard |
| 7.55357 | 0.224285 | standard |
| 7.57862 | 0.121767 | standard |
| 7.58071 | 0.11165 | standard |
| 7.59669 | 0.116316 | standard |
| 7.59885 | 0.110032 | standard |
| 2.59054 | 1.0 | standard |
| 4.33048 | 0.113075 | standard |
| 4.33684 | 0.194636 | standard |
| 4.34153 | 0.144556 | standard |
| 4.34621 | 0.209156 | standard |
| 4.37544 | 0.205047 | standard |
| 4.37996 | 0.144098 | standard |
| 4.38482 | 0.195114 | standard |
| 4.39118 | 0.114992 | standard |
| 7.01728 | 0.157094 | standard |
| 7.03235 | 0.157878 | standard |
| 7.55346 | 0.225463 | standard |
| 7.58027 | 0.118981 | standard |
| 7.58205 | 0.111182 | standard |
| 7.59536 | 0.116495 | standard |
| 7.59716 | 0.111048 | standard |
| 2.59054 | 1.0 | standard |
| 4.33158 | 0.12421 | standard |
| 4.33754 | 0.202056 | standard |
| 4.34119 | 0.156394 | standard |
| 4.34493 | 0.173425 | standard |
| 4.37661 | 0.172879 | standard |
| 4.38039 | 0.157866 | standard |
| 4.38411 | 0.199963 | standard |
| 4.38997 | 0.121969 | standard |
| 7.01837 | 0.159158 | standard |
| 7.03126 | 0.159588 | standard |
| 7.55335 | 0.224335 | standard |
| 7.58142 | 0.116622 | standard |
| 7.58306 | 0.110174 | standard |
| 7.59432 | 0.115079 | standard |
| 7.59597 | 0.110204 | standard |
| 2.59054 | 1.0 | standard |
| 4.3321 | 0.127226 | standard |
| 4.33773 | 0.202885 | standard |
| 4.34125 | 0.150384 | standard |
| 4.34423 | 0.169752 | standard |
| 4.34679 | 0.105414 | standard |
| 4.37486 | 0.105675 | standard |
| 4.37743 | 0.171878 | standard |
| 4.38043 | 0.149299 | standard |
| 4.38392 | 0.203479 | standard |
| 4.38954 | 0.127071 | standard |
| 7.01882 | 0.160624 | standard |
| 7.03086 | 0.158193 | standard |
| 7.55322 | 0.222758 | standard |
| 7.58192 | 0.116953 | standard |
| 7.58336 | 0.111744 | standard |
| 7.5939 | 0.113604 | standard |
| 7.59552 | 0.10975 | standard |
| 2.59054 | 1.0 | standard |
| 4.33252 | 0.13031 | standard |
| 4.33791 | 0.206479 | standard |
| 4.34095 | 0.146287 | standard |
| 4.34393 | 0.210789 | standard |
| 4.34808 | 0.0534335 | standard |
| 4.37344 | 0.052984 | standard |
| 4.37766 | 0.212911 | standard |
| 4.38071 | 0.144869 | standard |
| 4.38372 | 0.205092 | standard |
| 4.38909 | 0.13281 | standard |
| 7.01921 | 0.159655 | standard |
| 7.03052 | 0.159826 | standard |
| 7.55326 | 0.221641 | standard |
| 7.5823 | 0.116097 | standard |
| 7.5837 | 0.111192 | standard |
| 7.59361 | 0.114946 | standard |
| 7.59502 | 0.111452 | standard |
| 2.59054 | 1.0 | standard |
| 4.33321 | 0.139578 | standard |
| 4.33808 | 0.208916 | standard |
| 4.34063 | 0.14367 | standard |
| 4.34368 | 0.225077 | standard |
| 4.35149 | 0.0164802 | standard |
| 4.37015 | 0.0165604 | standard |
| 4.37791 | 0.224093 | standard |
| 4.38106 | 0.143117 | standard |
| 4.38344 | 0.207462 | standard |
| 4.38837 | 0.136628 | standard |
| 7.01981 | 0.157517 | standard |
| 7.02987 | 0.160631 | standard |
| 7.55244 | 0.219766 | standard |
| 7.5531 | 0.221951 | standard |
| 7.58297 | 0.115121 | standard |
| 7.58424 | 0.110962 | standard |
| 7.59309 | 0.114457 | standard |
| 7.59436 | 0.111287 | standard |
| 2.59054 | 1.0 | standard |
| 4.33351 | 0.139997 | standard |
| 4.33815 | 0.212149 | standard |
| 4.3405 | 0.14227 | standard |
| 4.34348 | 0.22119 | standard |
| 4.35301 | 0.0112742 | standard |
| 4.36853 | 0.0112445 | standard |
| 4.37811 | 0.223822 | standard |
| 4.38102 | 0.142534 | standard |
| 4.38337 | 0.209273 | standard |
| 4.38803 | 0.140434 | standard |
| 7.02011 | 0.156301 | standard |
| 7.02962 | 0.156288 | standard |
| 7.55312 | 0.224933 | standard |
| 7.58327 | 0.115235 | standard |
| 7.58445 | 0.111429 | standard |
| 7.59279 | 0.114434 | standard |
| 7.59397 | 0.111957 | standard |
| 2.59054 | 1.0 | standard |
| 4.3338 | 0.140596 | standard |
| 4.33827 | 0.211058 | standard |
| 4.34033 | 0.143063 | standard |
| 4.34328 | 0.220814 | standard |
| 4.35442 | 0.00841478 | standard |
| 4.36712 | 0.00839413 | standard |
| 4.3783 | 0.223575 | standard |
| 4.38116 | 0.141766 | standard |
| 4.38331 | 0.212826 | standard |
| 4.3878 | 0.143585 | standard |
| 7.02035 | 0.159057 | standard |
| 7.02938 | 0.159038 | standard |
| 7.55313 | 0.22122 | standard |
| 7.58357 | 0.115241 | standard |
| 7.58465 | 0.112573 | standard |
| 7.59256 | 0.112242 | standard |
| 7.59381 | 0.109712 | standard |
| 2.59054 | 1.0 | standard |
| 4.33501 | 0.153883 | standard |
| 4.33851 | 0.212961 | standard |
| 4.33997 | 0.142592 | standard |
| 4.34235 | 0.211395 | standard |
| 4.37919 | 0.211333 | standard |
| 4.38157 | 0.142452 | standard |
| 4.38302 | 0.212613 | standard |
| 4.38663 | 0.152817 | standard |
| 7.02139 | 0.1583 | standard |
| 7.02833 | 0.158293 | standard |
| 7.55244 | 0.21384 | standard |
| 7.55307 | 0.215703 | standard |
| 7.58471 | 0.112691 | standard |
| 7.58562 | 0.111454 | standard |
| 7.59165 | 0.112783 | standard |
| 7.59256 | 0.111252 | standard |