DL-sec-Phenethylalcohol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.00748 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1 | |
| Note 1 | 18 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| DL-sec-Phenethylalcohol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|---|
| 10 | 1.469 | 7.98 | 7.98 | 0 | 0 | 0 | 0 | 0 | 6.56 |
| 11 | 0 | 1.469 | 7.98 | 0 | 0 | 0 | 0 | 0 | 6.56 |
| 12 | 0 | 0 | 1.469 | 0 | 0 | 0 | 0 | 0 | 6.56 |
| 13 | 0 | 0 | 0 | 7.354 | 8.944 | 8.944 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 7.43 | 1.5 | 9.769 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 7.43 | 0 | 9.769 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 7.425 | 1.5 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.425 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.627 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.46352 | 0.676936 | standard |
| 1.47446 | 0.676936 | standard |
| 4.61039 | 0.0604947 | standard |
| 4.62129 | 0.1721 | standard |
| 4.63222 | 0.171975 | standard |
| 4.64308 | 0.0605198 | standard |
| 7.32712 | 0.00606078 | standard |
| 7.33114 | 0.00872904 | standard |
| 7.33755 | 0.0290975 | standard |
| 7.34301 | 0.0493033 | standard |
| 7.34835 | 0.068273 | standard |
| 7.35226 | 0.0959113 | standard |
| 7.35696 | 0.0740212 | standard |
| 7.36169 | 0.0790365 | standard |
| 7.36714 | 0.0592817 | standard |
| 7.37153 | 0.0268583 | standard |
| 7.37792 | 0.0225465 | standard |
| 7.38994 | 0.00719778 | standard |
| 7.41309 | 0.0781603 | standard |
| 7.42399 | 1.0 | standard |
| 7.42949 | 0.468632 | standard |
| 7.43311 | 0.389877 | standard |
| 7.45006 | 0.0374061 | standard |
| 1.3851 | 0.334007 | standard |
| 1.54868 | 0.369947 | standard |
| 4.38765 | 0.0366721 | standard |
| 4.55068 | 0.089012 | standard |
| 4.71437 | 0.0813994 | standard |
| 4.87842 | 0.0274961 | standard |
| 7.41189 | 1.0 | standard |
| 1.4135 | 0.383758 | standard |
| 1.52261 | 0.409744 | standard |
| 4.46584 | 0.039039 | standard |
| 4.57483 | 0.101014 | standard |
| 4.68408 | 0.095402 | standard |
| 4.79325 | 0.0322 | standard |
| 7.4126 | 1.0 | standard |
| 1.42753 | 0.43656 | standard |
| 1.5094 | 0.456358 | standard |
| 4.50547 | 0.0427303 | standard |
| 4.58734 | 0.112991 | standard |
| 4.66924 | 0.109984 | standard |
| 4.75115 | 0.0370042 | standard |
| 7.41408 | 1.0 | standard |
| 1.43218 | 0.459418 | standard |
| 1.50501 | 0.476922 | standard |
| 4.51884 | 0.0444082 | standard |
| 4.59158 | 0.118043 | standard |
| 4.66433 | 0.116177 | standard |
| 4.7372 | 0.0390863 | standard |
| 7.41496 | 1.0 | standard |
| 1.43592 | 0.481337 | standard |
| 1.50144 | 0.49772 | standard |
| 4.52945 | 0.0461151 | standard |
| 4.59499 | 0.123592 | standard |
| 4.66048 | 0.121922 | standard |
| 4.726 | 0.0411182 | standard |
| 7.22487 | 0.00677113 | standard |
| 7.41578 | 1.0 | standard |
| 1.45253 | 0.628373 | standard |
| 1.48529 | 0.628306 | standard |
| 4.5778 | 0.0557873 | standard |
| 4.61058 | 0.15828 | standard |
| 4.64335 | 0.158431 | standard |
| 4.67607 | 0.0558033 | standard |
| 7.29797 | 0.0155082 | standard |
| 7.30682 | 0.0210122 | standard |
| 7.32836 | 0.0428351 | standard |
| 7.34038 | 0.060873 | standard |
| 7.34975 | 0.0501724 | standard |
| 7.36239 | 0.0835841 | standard |
| 7.37436 | 0.119956 | standard |
| 7.38629 | 0.169621 | standard |
| 7.41958 | 1.00004 | standard |
| 7.49178 | 0.0147393 | standard |
| 7.49674 | 0.0147931 | standard |
| 1.45804 | 0.664704 | standard |
| 1.47987 | 0.664581 | standard |
| 4.59404 | 0.0590351 | standard |
| 4.6159 | 0.167886 | standard |
| 4.63774 | 0.167724 | standard |
| 4.65963 | 0.0590231 | standard |
| 7.31853 | 0.0201276 | standard |
| 7.3328 | 0.0397438 | standard |
| 7.34781 | 0.084068 | standard |
| 7.36252 | 0.0832675 | standard |
| 7.36791 | 0.0752751 | standard |
| 7.37808 | 0.0930869 | standard |
| 7.40396 | 0.114653 | standard |
| 7.42141 | 1.0 | standard |
| 7.43379 | 0.450719 | standard |
| 7.47241 | 0.0203842 | standard |
| 1.46079 | 0.678785 | standard |
| 1.47719 | 0.678785 | standard |
| 4.60217 | 0.0603295 | standard |
| 4.61858 | 0.171477 | standard |
| 4.635 | 0.171664 | standard |
| 4.65131 | 0.0603797 | standard |
| 7.31372 | 0.00586612 | standard |
| 7.3283 | 0.0251675 | standard |
| 7.33882 | 0.0517938 | standard |
| 7.35051 | 0.0926828 | standard |
| 7.36274 | 0.0809823 | standard |
| 7.37283 | 0.0717065 | standard |
| 7.38818 | 0.037275 | standard |
| 7.40768 | 0.0890974 | standard |
| 7.4226 | 1.0 | standard |
| 7.43159 | 0.4617 | standard |
| 7.46101 | 0.0284749 | standard |
| 1.46244 | 0.677197 | standard |
| 1.47555 | 0.677197 | standard |
| 4.60712 | 0.0603624 | standard |
| 4.62023 | 0.171701 | standard |
| 4.63331 | 0.171695 | standard |
| 4.64645 | 0.0603414 | standard |
| 7.32183 | 0.006011 | standard |
| 7.3339 | 0.0277992 | standard |
| 7.34301 | 0.0512535 | standard |
| 7.3476 | 0.0641048 | standard |
| 7.35167 | 0.0939645 | standard |
| 7.35938 | 0.0729821 | standard |
| 7.36253 | 0.0800525 | standard |
| 7.36943 | 0.0637034 | standard |
| 7.3821 | 0.0270026 | standard |
| 7.39696 | 0.0134282 | standard |
| 7.41083 | 0.0805521 | standard |
| 7.42342 | 1.00014 | standard |
| 7.43031 | 0.46523 | standard |
| 7.43385 | 0.38868 | standard |
| 7.4544 | 0.0332541 | standard |
| 1.46352 | 0.676935 | standard |
| 1.47446 | 0.676935 | standard |
| 4.61039 | 0.0604947 | standard |
| 4.62129 | 0.172099 | standard |
| 4.63222 | 0.171974 | standard |
| 4.64308 | 0.0605198 | standard |
| 7.32712 | 0.00606078 | standard |
| 7.33114 | 0.00872904 | standard |
| 7.33755 | 0.0290973 | standard |
| 7.343 | 0.0493036 | standard |
| 7.34835 | 0.0682741 | standard |
| 7.35226 | 0.0959112 | standard |
| 7.35696 | 0.0740211 | standard |
| 7.36169 | 0.0790366 | standard |
| 7.36714 | 0.0592817 | standard |
| 7.37153 | 0.0268582 | standard |
| 7.37792 | 0.0225465 | standard |
| 7.38994 | 0.00719778 | standard |
| 7.41309 | 0.0781614 | standard |
| 7.42399 | 1.0 | standard |
| 7.42949 | 0.468635 | standard |
| 7.43311 | 0.389879 | standard |
| 7.45006 | 0.0374061 | standard |
| 1.46429 | 0.67798 | standard |
| 1.4737 | 0.679654 | standard |
| 4.61267 | 0.0606474 | standard |
| 4.62208 | 0.172712 | standard |
| 4.63143 | 0.17254 | standard |
| 4.64081 | 0.0606775 | standard |
| 7.33049 | 0.00751545 | standard |
| 7.33404 | 0.00887408 | standard |
| 7.34 | 0.0309922 | standard |
| 7.34425 | 0.0514633 | standard |
| 7.34907 | 0.0733523 | standard |
| 7.35263 | 0.0959452 | standard |
| 7.35639 | 0.0787895 | standard |
| 7.361 | 0.0784262 | standard |
| 7.36534 | 0.0558043 | standard |
| 7.36979 | 0.0228456 | standard |
| 7.37478 | 0.019429 | standard |
| 7.4148 | 0.0772287 | standard |
| 7.42443 | 1.00096 | standard |
| 7.42891 | 0.470939 | standard |
| 7.43245 | 0.388445 | standard |
| 7.44696 | 0.0412676 | standard |
| 1.46461 | 0.675756 | standard |
| 1.4734 | 0.678218 | standard |
| 4.61366 | 0.0606457 | standard |
| 4.62238 | 0.172545 | standard |
| 4.6311 | 0.172545 | standard |
| 4.63981 | 0.0606457 | standard |
| 7.33199 | 0.00759488 | standard |
| 7.33529 | 0.00899446 | standard |
| 7.34098 | 0.0318211 | standard |
| 7.34487 | 0.0520938 | standard |
| 7.34932 | 0.0749459 | standard |
| 7.3527 | 0.0962396 | standard |
| 7.35626 | 0.0806806 | standard |
| 7.36066 | 0.0781231 | standard |
| 7.36465 | 0.0550498 | standard |
| 7.36893 | 0.02117 | standard |
| 7.37356 | 0.0183504 | standard |
| 7.41553 | 0.0778901 | standard |
| 7.42461 | 1.0002 | standard |
| 7.4287 | 0.470106 | standard |
| 7.43221 | 0.383501 | standard |
| 7.44575 | 0.0429094 | standard |
| 1.46488 | 0.676814 | standard |
| 1.4731 | 0.676814 | standard |
| 4.61445 | 0.0605303 | standard |
| 4.62267 | 0.172357 | standard |
| 4.63083 | 0.17213 | standard |
| 4.63902 | 0.0605646 | standard |
| 7.33338 | 0.00766926 | standard |
| 7.33623 | 0.00890588 | standard |
| 7.34188 | 0.0327412 | standard |
| 7.34529 | 0.0527942 | standard |
| 7.34951 | 0.0766484 | standard |
| 7.35286 | 0.0955798 | standard |
| 7.35617 | 0.0826787 | standard |
| 7.36036 | 0.0788516 | standard |
| 7.36394 | 0.0543479 | standard |
| 7.36828 | 0.0198559 | standard |
| 7.37246 | 0.0173366 | standard |
| 7.41619 | 0.0784179 | standard |
| 7.42476 | 1.0003 | standard |
| 7.4285 | 0.465541 | standard |
| 7.432 | 0.381501 | standard |
| 7.44467 | 0.0447175 | standard |
| 1.46538 | 0.677678 | standard |
| 1.47261 | 0.675123 | standard |
| 4.61584 | 0.0607959 | standard |
| 4.62307 | 0.17283 | standard |
| 4.6304 | 0.17283 | standard |
| 4.63763 | 0.0607959 | standard |
| 7.33549 | 0.00774253 | standard |
| 7.33798 | 0.00869043 | standard |
| 7.34325 | 0.034136 | standard |
| 7.34616 | 0.0545542 | standard |
| 7.34993 | 0.0784137 | standard |
| 7.353 | 0.0976671 | standard |
| 7.35607 | 0.0848046 | standard |
| 7.35987 | 0.0780329 | standard |
| 7.36295 | 0.0537381 | standard |
| 7.36714 | 0.0174592 | standard |
| 7.37064 | 0.0158827 | standard |
| 7.41718 | 0.0790241 | standard |
| 7.42505 | 1.00082 | standard |
| 7.42813 | 0.473118 | standard |
| 7.43162 | 0.377878 | standard |
| 7.44283 | 0.0480383 | standard |
| 1.46557 | 0.679277 | standard |
| 1.47244 | 0.675508 | standard |
| 4.61643 | 0.061037 | standard |
| 4.62327 | 0.173472 | standard |
| 4.63021 | 0.173472 | standard |
| 4.63704 | 0.061037 | standard |
| 7.33639 | 0.00773542 | standard |
| 7.33865 | 0.00867205 | standard |
| 7.34385 | 0.0349941 | standard |
| 7.34651 | 0.0554716 | standard |
| 7.35016 | 0.0784557 | standard |
| 7.35309 | 0.0974476 | standard |
| 7.35596 | 0.0852135 | standard |
| 7.35962 | 0.07893 | standard |
| 7.36244 | 0.0535767 | standard |
| 7.36656 | 0.0168981 | standard |
| 7.36981 | 0.0154008 | standard |
| 7.41765 | 0.0804818 | standard |
| 7.42515 | 1.00088 | standard |
| 7.42802 | 0.471037 | standard |
| 7.43149 | 0.373785 | standard |
| 7.44211 | 0.04981 | standard |
| 1.46577 | 0.677788 | standard |
| 1.47231 | 0.68084 | standard |
| 4.61693 | 0.0612098 | standard |
| 4.62347 | 0.17415 | standard |
| 4.63001 | 0.17415 | standard |
| 4.63654 | 0.0612098 | standard |
| 7.3372 | 0.007771 | standard |
| 7.33934 | 0.00864045 | standard |
| 7.34434 | 0.035554 | standard |
| 7.3468 | 0.055774 | standard |
| 7.35043 | 0.0772194 | standard |
| 7.35314 | 0.0975193 | standard |
| 7.35585 | 0.083707 | standard |
| 7.35942 | 0.0789551 | standard |
| 7.36204 | 0.0536246 | standard |
| 7.36618 | 0.016089 | standard |
| 7.36911 | 0.0148398 | standard |
| 7.41804 | 0.080972 | standard |
| 7.42525 | 1.00097 | standard |
| 7.42791 | 0.475991 | standard |
| 7.43134 | 0.370794 | standard |
| 7.44146 | 0.0517529 | standard |
| 1.46647 | 0.66737 | standard |
| 1.47152 | 0.667371 | standard |
| 4.61921 | 0.0605821 | standard |
| 4.62419 | 0.171557 | standard |
| 4.62922 | 0.172155 | standard |
| 4.63427 | 0.0604705 | standard |
| 7.34071 | 0.00726922 | standard |
| 7.34206 | 0.00787906 | standard |
| 7.34664 | 0.0392167 | standard |
| 7.34819 | 0.0578279 | standard |
| 7.35211 | 0.0818095 | standard |
| 7.3534 | 0.103477 | standard |
| 7.35487 | 0.0787893 | standard |
| 7.35854 | 0.0800602 | standard |
| 7.36007 | 0.0550743 | standard |
| 7.36416 | 0.012447 | standard |
| 7.36603 | 0.0116483 | standard |
| 7.41982 | 0.0852195 | standard |
| 7.42571 | 1.00164 | standard |
| 7.43077 | 0.347798 | standard |
| 7.43852 | 0.0603694 | standard |