2-(3-Pyridyl)ethan-1-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04020 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2 | |
| Note 1 | 12,13?15,16 | |
| Note 2 | 11?14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(3-Pyridyl)ethan-1-ol | 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 | |
|---|---|---|---|---|---|---|---|---|
| 10 | 7.416 | 8.5 | 0 | 0 | 5.394 | 0 | 0 | 0.5 |
| 11 | 0 | 7.784 | 0 | 0 | 0 | 0 | 0 | 1.5 |
| 12 | 0 | 0 | 2.887 | -14.0 | 0 | 6.926 | 6.926 | 0 |
| 13 | 0 | 0 | 0 | 2.887 | 0 | 6.926 | 6.926 | 0 |
| 14 | 0 | 0 | 0 | 0 | 8.391 | 0 | 0 | 0.4 |
| 15 | 0 | 0 | 0 | 0 | 0 | 3.851 | -14.0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 3.851 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.44 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.87541 | 0.512107 | standard |
| 2.88696 | 1.00086 | standard |
| 2.89845 | 0.513571 | standard |
| 3.83985 | 0.513393 | standard |
| 3.8514 | 0.99818 | standard |
| 3.86294 | 0.513395 | standard |
| 7.40432 | 0.234865 | standard |
| 7.41334 | 0.260606 | standard |
| 7.41843 | 0.270057 | standard |
| 7.42744 | 0.252775 | standard |
| 7.77644 | 0.344013 | standard |
| 7.77826 | 0.346068 | standard |
| 7.7906 | 0.326551 | standard |
| 7.79243 | 0.324667 | standard |
| 8.38676 | 0.487961 | standard |
| 8.39576 | 0.488511 | standard |
| 8.44048 | 0.640901 | standard |
| 2.71358 | 0.258056 | standard |
| 2.88083 | 0.713341 | standard |
| 3.04291 | 0.565514 | standard |
| 3.6954 | 0.565537 | standard |
| 3.85748 | 0.712814 | standard |
| 4.02473 | 0.258119 | standard |
| 7.21381 | 0.116115 | standard |
| 7.3434 | 0.148301 | standard |
| 7.42469 | 0.305277 | standard |
| 7.5522 | 0.406954 | standard |
| 7.69978 | 0.490556 | standard |
| 7.71778 | 0.499124 | standard |
| 7.92771 | 0.182165 | standard |
| 8.33444 | 0.564824 | standard |
| 8.45383 | 1.0 | standard |
| 2.76655 | 0.310997 | standard |
| 2.88151 | 0.759127 | standard |
| 2.99469 | 0.514933 | standard |
| 3.74366 | 0.515879 | standard |
| 3.85684 | 0.758523 | standard |
| 3.97174 | 0.311028 | standard |
| 7.28644 | 0.135901 | standard |
| 7.37524 | 0.17057 | standard |
| 7.42787 | 0.274176 | standard |
| 7.51461 | 0.322221 | standard |
| 7.71848 | 0.41044 | standard |
| 7.73545 | 0.416876 | standard |
| 7.86244 | 0.197415 | standard |
| 7.87591 | 0.203412 | standard |
| 8.35045 | 0.508623 | standard |
| 8.43646 | 1.0 | standard |
| 2.79713 | 0.381633 | standard |
| 2.88339 | 0.877869 | standard |
| 2.96928 | 0.548211 | standard |
| 3.76903 | 0.548219 | standard |
| 3.85492 | 0.877879 | standard |
| 3.94118 | 0.381646 | standard |
| 7.32143 | 0.164739 | standard |
| 7.38822 | 0.202083 | standard |
| 7.42719 | 0.291415 | standard |
| 7.49326 | 0.321151 | standard |
| 7.73207 | 0.415698 | standard |
| 7.74546 | 0.417841 | standard |
| 7.8385 | 0.239224 | standard |
| 7.85125 | 0.242592 | standard |
| 8.35967 | 0.530293 | standard |
| 8.42947 | 1.0 | standard |
| 2.8074 | 0.443507 | standard |
| 2.88408 | 1.00001 | standard |
| 2.96055 | 0.608471 | standard |
| 3.77776 | 0.608465 | standard |
| 3.85424 | 0.998676 | standard |
| 3.93096 | 0.4425 | standard |
| 7.3327 | 0.191292 | standard |
| 7.3921 | 0.232997 | standard |
| 7.42666 | 0.323036 | standard |
| 7.48563 | 0.348156 | standard |
| 7.7371 | 0.452525 | standard |
| 7.74908 | 0.454876 | standard |
| 7.83139 | 0.279715 | standard |
| 7.84322 | 0.279968 | standard |
| 8.36289 | 0.58393 | standard |
| 8.42816 | 0.983687 | standard |
| 2.81559 | 0.449172 | standard |
| 2.8846 | 0.999999 | standard |
| 2.95351 | 0.59663 | standard |
| 3.7848 | 0.596637 | standard |
| 3.85371 | 1.00001 | standard |
| 3.92272 | 0.44918 | standard |
| 7.34157 | 0.195502 | standard |
| 7.39516 | 0.235849 | standard |
| 7.42607 | 0.315596 | standard |
| 7.47939 | 0.334292 | standard |
| 7.74124 | 0.436124 | standard |
| 7.75217 | 0.438678 | standard |
| 7.82613 | 0.283245 | standard |
| 7.83689 | 0.283393 | standard |
| 8.36556 | 0.568499 | standard |
| 8.43223 | 0.837887 | standard |
| 2.85179 | 0.479449 | standard |
| 2.88639 | 1.00002 | standard |
| 2.921 | 0.550614 | standard |
| 3.81736 | 0.549373 | standard |
| 3.85194 | 0.99871 | standard |
| 3.88652 | 0.479485 | standard |
| 7.38002 | 0.219254 | standard |
| 7.40708 | 0.24502 | standard |
| 7.42231 | 0.291007 | standard |
| 7.44928 | 0.278057 | standard |
| 7.76157 | 0.377615 | standard |
| 7.76706 | 0.37895 | standard |
| 7.80397 | 0.304254 | standard |
| 7.80946 | 0.302423 | standard |
| 8.37804 | 0.504318 | standard |
| 8.40488 | 0.511087 | standard |
| 8.43894 | 0.664225 | standard |
| 2.86367 | 0.491054 | standard |
| 2.88674 | 1.00005 | standard |
| 2.9098 | 0.536552 | standard |
| 3.82856 | 0.537883 | standard |
| 3.85157 | 1.00006 | standard |
| 3.87468 | 0.489839 | standard |
| 7.39234 | 0.227385 | standard |
| 7.41041 | 0.251213 | standard |
| 7.42047 | 0.28368 | standard |
| 7.43848 | 0.263588 | standard |
| 7.76881 | 0.359952 | standard |
| 7.77256 | 0.361411 | standard |
| 7.79716 | 0.313668 | standard |
| 7.80082 | 0.3119 | standard |
| 8.38236 | 0.493128 | standard |
| 8.40028 | 0.496928 | standard |
| 8.43975 | 0.652327 | standard |
| 2.86957 | 0.502997 | standard |
| 2.88686 | 1.00037 | standard |
| 2.90415 | 0.520449 | standard |
| 3.83421 | 0.521925 | standard |
| 3.85145 | 1.00037 | standard |
| 3.86879 | 0.504199 | standard |
| 7.39838 | 0.230422 | standard |
| 7.41189 | 0.255611 | standard |
| 7.4195 | 0.277862 | standard |
| 7.43304 | 0.257369 | standard |
| 7.77262 | 0.352083 | standard |
| 7.77545 | 0.353815 | standard |
| 7.79381 | 0.316996 | standard |
| 7.79664 | 0.315046 | standard |
| 8.38453 | 0.49193 | standard |
| 8.39799 | 0.493403 | standard |
| 8.43954 | 0.645717 | standard |
| 2.87304 | 0.506247 | standard |
| 2.88691 | 0.999856 | standard |
| 2.90078 | 0.520262 | standard |
| 3.83762 | 0.520564 | standard |
| 3.8514 | 1.0 | standard |
| 3.86527 | 0.506266 | standard |
| 7.40195 | 0.231507 | standard |
| 7.41276 | 0.256828 | standard |
| 7.41887 | 0.276204 | standard |
| 7.42972 | 0.255608 | standard |
| 7.77492 | 0.349919 | standard |
| 7.77711 | 0.351721 | standard |
| 7.79182 | 0.318362 | standard |
| 7.79418 | 0.31624 | standard |
| 8.38592 | 0.4911 | standard |
| 8.3966 | 0.492106 | standard |
| 8.43998 | 0.646189 | standard |
| 2.87541 | 0.511824 | standard |
| 2.88696 | 1.00085 | standard |
| 2.89845 | 0.513287 | standard |
| 3.83985 | 0.51311 | standard |
| 3.8514 | 0.998179 | standard |
| 3.86294 | 0.513111 | standard |
| 7.40432 | 0.234672 | standard |
| 7.41334 | 0.260166 | standard |
| 7.41843 | 0.270287 | standard |
| 7.42744 | 0.252911 | standard |
| 7.77644 | 0.344334 | standard |
| 7.77827 | 0.346506 | standard |
| 7.7906 | 0.326123 | standard |
| 7.79243 | 0.324012 | standard |
| 8.38676 | 0.487587 | standard |
| 8.39576 | 0.488063 | standard |
| 8.44048 | 0.640535 | standard |
| 2.87705 | 0.513381 | standard |
| 2.88696 | 1.00116 | standard |
| 2.89687 | 0.51338 | standard |
| 3.84144 | 0.51338 | standard |
| 3.85135 | 1.00116 | standard |
| 3.86126 | 0.513381 | standard |
| 7.406 | 0.23908 | standard |
| 7.41378 | 0.262248 | standard |
| 7.41808 | 0.268739 | standard |
| 7.42581 | 0.250871 | standard |
| 7.7776 | 0.345597 | standard |
| 7.77909 | 0.347248 | standard |
| 7.78964 | 0.325345 | standard |
| 7.79131 | 0.323407 | standard |
| 8.3874 | 0.488049 | standard |
| 8.39511 | 0.488313 | standard |
| 8.44031 | 0.647836 | standard |
| 2.87774 | 0.513398 | standard |
| 2.88696 | 1.00133 | standard |
| 2.89618 | 0.513397 | standard |
| 3.84213 | 0.513397 | standard |
| 3.85135 | 1.00133 | standard |
| 3.86056 | 0.513398 | standard |
| 7.4067 | 0.237397 | standard |
| 7.41392 | 0.263928 | standard |
| 7.41794 | 0.269966 | standard |
| 7.42521 | 0.249039 | standard |
| 7.77806 | 0.342653 | standard |
| 7.77952 | 0.34428 | standard |
| 7.78935 | 0.32901 | standard |
| 7.79081 | 0.326929 | standard |
| 8.38765 | 0.491846 | standard |
| 8.39482 | 0.485338 | standard |
| 8.4404 | 0.639327 | standard |
| 2.87834 | 0.513527 | standard |
| 2.88696 | 1.00139 | standard |
| 2.89563 | 0.514084 | standard |
| 3.84273 | 0.513541 | standard |
| 3.85135 | 1.00151 | standard |
| 3.85997 | 0.513542 | standard |
| 7.40729 | 0.236088 | standard |
| 7.41408 | 0.258746 | standard |
| 7.41784 | 0.26813 | standard |
| 7.42462 | 0.246528 | standard |
| 7.77843 | 0.340226 | standard |
| 7.77984 | 0.342302 | standard |
| 7.78903 | 0.32792 | standard |
| 7.79044 | 0.325763 | standard |
| 8.38784 | 0.489888 | standard |
| 8.39457 | 0.490063 | standard |
| 8.43988 | 0.639633 | standard |
| 8.44043 | 0.639618 | standard |
| 2.87928 | 0.514591 | standard |
| 2.88696 | 1.00177 | standard |
| 2.89469 | 0.513343 | standard |
| 3.84367 | 0.514607 | standard |
| 3.85135 | 1.0019 | standard |
| 3.85903 | 0.514607 | standard |
| 7.40828 | 0.245431 | standard |
| 7.41432 | 0.263717 | standard |
| 7.41765 | 0.271342 | standard |
| 7.42368 | 0.243891 | standard |
| 7.779 | 0.334255 | standard |
| 7.78026 | 0.336225 | standard |
| 7.78852 | 0.336188 | standard |
| 7.7897 | 0.333933 | standard |
| 8.38824 | 0.485199 | standard |
| 8.39422 | 0.493705 | standard |
| 8.43984 | 0.639036 | standard |
| 2.87973 | 0.514111 | standard |
| 2.88696 | 1.0021 | standard |
| 2.89429 | 0.513573 | standard |
| 3.84406 | 0.51495 | standard |
| 3.85135 | 1.00209 | standard |
| 3.85863 | 0.51495 | standard |
| 7.40868 | 0.244723 | standard |
| 7.41436 | 0.266954 | standard |
| 7.41756 | 0.269412 | standard |
| 7.42328 | 0.241894 | standard |
| 7.77929 | 0.335431 | standard |
| 7.78047 | 0.337154 | standard |
| 7.78834 | 0.341723 | standard |
| 7.78935 | 0.340182 | standard |
| 8.38839 | 0.491979 | standard |
| 8.39407 | 0.482806 | standard |
| 8.44033 | 0.64164 | standard |
| 2.88007 | 0.512461 | standard |
| 2.88701 | 1.0 | standard |
| 2.8939 | 0.511516 | standard |
| 3.84441 | 0.511218 | standard |
| 3.85135 | 0.997407 | standard |
| 3.85828 | 0.511219 | standard |
| 7.40908 | 0.242291 | standard |
| 7.41446 | 0.265238 | standard |
| 7.41746 | 0.26747 | standard |
| 7.42294 | 0.244803 | standard |
| 7.77958 | 0.335613 | standard |
| 7.78067 | 0.337357 | standard |
| 7.7881 | 0.333487 | standard |
| 7.78919 | 0.331831 | standard |
| 8.38859 | 0.488409 | standard |
| 8.39393 | 0.488323 | standard |
| 8.44021 | 0.642412 | standard |
| 2.88166 | 0.512458 | standard |
| 2.88701 | 1.0 | standard |
| 2.89231 | 0.510726 | standard |
| 3.846 | 0.510727 | standard |
| 3.8513 | 1.0 | standard |
| 3.85665 | 0.512458 | standard |
| 7.41071 | 0.242729 | standard |
| 7.41484 | 0.270762 | standard |
| 7.41722 | 0.264351 | standard |
| 7.4213 | 0.242999 | standard |
| 7.78061 | 0.328767 | standard |
| 7.78152 | 0.330761 | standard |
| 7.78715 | 0.330785 | standard |
| 7.78806 | 0.328836 | standard |
| 8.38913 | 0.488758 | standard |
| 8.39328 | 0.488893 | standard |
| 8.43989 | 0.646891 | standard |