4-Morpholinobenzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03663 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Morpholinobenzonitrile | 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 | 7.111 | 1.5 | 9.311 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.111 | 0 | 9.311 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.674 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.674 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.336 | -14.0 | 0 | 0 | 4.856 | 4.856 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.336 | 0 | 0 | 4.856 | 4.856 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.336 | -14.0 | 0 | 0 | 4.856 | 4.856 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.336 | 0 | 0 | 4.856 | 4.856 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.885 | -14.0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.885 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.885 | -14.0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.885 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.32817 | 0.52275 | standard |
| 3.33627 | 1.00026 | standard |
| 3.34428 | 0.529369 | standard |
| 3.87672 | 0.527466 | standard |
| 3.88477 | 1.00083 | standard |
| 3.89288 | 0.522806 | standard |
| 7.10364 | 0.299802 | standard |
| 7.11899 | 0.304395 | standard |
| 7.6666 | 0.304395 | standard |
| 7.68196 | 0.299802 | standard |
| 3.21532 | 0.367509 | standard |
| 3.33097 | 0.999127 | standard |
| 3.44155 | 0.877704 | standard |
| 3.7795 | 0.877741 | standard |
| 3.89006 | 1.0 | standard |
| 4.00573 | 0.367033 | standard |
| 6.97287 | 0.249347 | standard |
| 7.20482 | 0.535553 | standard |
| 7.58077 | 0.535594 | standard |
| 7.81272 | 0.249253 | standard |
| 3.25179 | 0.412936 | standard |
| 3.33173 | 1.0 | standard |
| 3.41019 | 0.72979 | standard |
| 3.81086 | 0.72942 | standard |
| 3.88933 | 0.999585 | standard |
| 3.96918 | 0.412745 | standard |
| 7.02425 | 0.263081 | standard |
| 7.17802 | 0.437765 | standard |
| 7.60757 | 0.437746 | standard |
| 7.76133 | 0.263048 | standard |
| 3.27317 | 0.436627 | standard |
| 3.33327 | 1.0 | standard |
| 3.39307 | 0.662814 | standard |
| 3.82797 | 0.662774 | standard |
| 3.88778 | 0.999491 | standard |
| 3.94788 | 0.436995 | standard |
| 7.04809 | 0.267128 | standard |
| 7.16311 | 0.391933 | standard |
| 7.62248 | 0.391919 | standard |
| 7.73754 | 0.267057 | standard |
| 3.28036 | 0.444786 | standard |
| 3.33382 | 0.997444 | standard |
| 3.38719 | 0.642594 | standard |
| 3.83386 | 0.642171 | standard |
| 3.88721 | 1.0 | standard |
| 3.94063 | 0.44425 | standard |
| 7.05568 | 0.268758 | standard |
| 7.15794 | 0.377742 | standard |
| 7.62772 | 0.377814 | standard |
| 7.72995 | 0.2687 | standard |
| 3.28612 | 0.451688 | standard |
| 3.33425 | 0.999575 | standard |
| 3.38234 | 0.628283 | standard |
| 3.83866 | 0.629415 | standard |
| 3.88677 | 1.00001 | standard |
| 3.93493 | 0.451536 | standard |
| 7.06171 | 0.27089 | standard |
| 7.15362 | 0.36819 | standard |
| 7.63198 | 0.368172 | standard |
| 7.72395 | 0.270988 | standard |
| 3.31158 | 0.487095 | standard |
| 3.33578 | 1.00007 | standard |
| 3.35995 | 0.569792 | standard |
| 3.8611 | 0.57039 | standard |
| 3.88526 | 0.999115 | standard |
| 3.90941 | 0.486035 | standard |
| 7.0875 | 0.281805 | standard |
| 7.13345 | 0.330388 | standard |
| 7.65221 | 0.330598 | standard |
| 7.6981 | 0.281821 | standard |
| 3.31997 | 0.501099 | standard |
| 3.33608 | 0.999243 | standard |
| 3.35219 | 0.552298 | standard |
| 3.86886 | 0.55247 | standard |
| 3.88495 | 1.00004 | standard |
| 3.90108 | 0.501413 | standard |
| 7.09572 | 0.288103 | standard |
| 7.12632 | 0.319536 | standard |
| 7.65935 | 0.319838 | standard |
| 7.68987 | 0.287917 | standard |
| 3.32407 | 0.517615 | standard |
| 3.33617 | 1.00036 | standard |
| 3.34828 | 0.535777 | standard |
| 3.87277 | 0.537413 | standard |
| 3.88487 | 0.999671 | standard |
| 3.89693 | 0.517165 | standard |
| 7.09972 | 0.290995 | standard |
| 7.12263 | 0.315702 | standard |
| 7.663 | 0.315031 | standard |
| 7.68586 | 0.291879 | standard |
| 3.32654 | 0.522257 | standard |
| 3.33622 | 0.999879 | standard |
| 3.34591 | 0.528799 | standard |
| 3.87514 | 0.529055 | standard |
| 3.88482 | 1.0 | standard |
| 3.89451 | 0.522209 | standard |
| 7.10207 | 0.292532 | standard |
| 7.12045 | 0.311704 | standard |
| 7.66514 | 0.311684 | standard |
| 7.68352 | 0.293593 | standard |
| 3.32817 | 0.522899 | standard |
| 3.33627 | 1.00083 | standard |
| 3.34428 | 0.529139 | standard |
| 3.87672 | 0.52739 | standard |
| 3.88477 | 0.999224 | standard |
| 3.89288 | 0.52338 | standard |
| 7.10364 | 0.299758 | standard |
| 7.11899 | 0.304351 | standard |
| 7.6666 | 0.304351 | standard |
| 7.68196 | 0.299758 | standard |
| 3.32936 | 0.525465 | standard |
| 3.33627 | 1.00039 | standard |
| 3.34319 | 0.525485 | standard |
| 3.87786 | 0.525443 | standard |
| 3.88477 | 1.00113 | standard |
| 3.89169 | 0.525258 | standard |
| 7.10481 | 0.300184 | standard |
| 7.11791 | 0.305249 | standard |
| 7.66768 | 0.303706 | standard |
| 7.68082 | 0.299706 | standard |
| 3.32985 | 0.526262 | standard |
| 3.33627 | 1.00129 | standard |
| 3.3427 | 0.526073 | standard |
| 3.8783 | 0.526357 | standard |
| 3.88477 | 1.00114 | standard |
| 3.8912 | 0.526211 | standard |
| 7.1052 | 0.300402 | standard |
| 7.11742 | 0.304565 | standard |
| 7.66818 | 0.304565 | standard |
| 7.68039 | 0.300402 | standard |
| 3.33025 | 0.525857 | standard |
| 3.33627 | 1.00039 | standard |
| 3.3423 | 0.525797 | standard |
| 3.8787 | 0.526563 | standard |
| 3.88477 | 1.00147 | standard |
| 3.8908 | 0.525897 | standard |
| 7.10559 | 0.300073 | standard |
| 7.11713 | 0.305149 | standard |
| 7.66857 | 0.304632 | standard |
| 7.68 | 0.300205 | standard |
| 3.33089 | 0.525009 | standard |
| 3.33627 | 0.997752 | standard |
| 3.34166 | 0.524767 | standard |
| 3.87939 | 0.525943 | standard |
| 3.88472 | 1.0 | standard |
| 3.89011 | 0.524282 | standard |
| 7.10628 | 0.301336 | standard |
| 7.11644 | 0.302243 | standard |
| 7.66915 | 0.302951 | standard |
| 7.67932 | 0.301344 | standard |
| 3.33118 | 0.525242 | standard |
| 3.33627 | 0.997989 | standard |
| 3.34136 | 0.524946 | standard |
| 3.87964 | 0.523903 | standard |
| 3.88472 | 1.0 | standard |
| 3.88981 | 0.524147 | standard |
| 7.10657 | 0.301818 | standard |
| 7.11625 | 0.301305 | standard |
| 7.66945 | 0.302792 | standard |
| 7.67902 | 0.301937 | standard |
| 3.33143 | 0.523556 | standard |
| 3.33627 | 0.996899 | standard |
| 3.34112 | 0.524032 | standard |
| 3.87988 | 0.525021 | standard |
| 3.88472 | 1.0 | standard |
| 3.88957 | 0.525088 | standard |
| 7.10676 | 0.30113 | standard |
| 7.11595 | 0.301228 | standard |
| 7.66964 | 0.302016 | standard |
| 7.67883 | 0.301139 | standard |
| 3.33257 | 0.524357 | standard |
| 3.33632 | 1.0 | standard |
| 3.33998 | 0.526269 | standard |
| 3.88102 | 0.523093 | standard |
| 3.88472 | 0.999355 | standard |
| 3.88848 | 0.524338 | standard |
| 7.10783 | 0.301601 | standard |
| 7.11487 | 0.303573 | standard |
| 7.67072 | 0.300666 | standard |
| 7.67776 | 0.301655 | standard |