(2-Piperidino-3-pyridinyl)methanol
Simulation outputs:
Parameter | Value | |
Field strength | 600.01(MHz) | |
RMSD of the fit | 0.12048 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2 | |
Note 1 | 28,29 missing (saturated?) | |
Note 2 | 24,25,26,27?17,18,19,20 | |
Note 3 | 22?23 |
Sample description:
Compound | Type | Concentration |
---|---|---|
(2-Piperidino-3-pyridinyl)methanol | 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 | 27 | 28 | 29 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15 | 1.601 | -14.0 | 5.983 | 5.983 | 5.983 | 5.983 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
16 | 0 | 1.601 | 5.983 | 5.983 | 5.983 | 5.983 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
17 | 0 | 0 | 1.716 | -14.0 | 0 | 0 | 0 | 0 | 0 | 3.201 | 8.539 | 0 | 0 | 0 | 0 |
18 | 0 | 0 | 0 | 1.716 | 0 | 0 | 0 | 0 | 0 | 8.539 | 3.201 | 0 | 0 | 0 | 0 |
19 | 0 | 0 | 0 | 0 | 1.716 | -14.0 | 0 | 0 | 0 | 0 | 0 | 3.201 | 8.539 | 0 | 0 |
20 | 0 | 0 | 0 | 0 | 0 | 1.716 | 0 | 0 | 0 | 0 | 0 | 8.539 | 3.201 | 0 | 0 |
21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.157 | 5.68 | 7.987 | 0 | 0 | 0 | 0 | 0 | 0 |
22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.15 | 1.866 | 0 | 0 | 0 | 0 | 0 | 0 |
23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.863 | 0 | 0 | 0 | 0 | 0 | 0 |
24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.044 | -14.0 | 0 | 0 | 0 | 0 |
25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.044 | 0 | 0 | 0 | 0 |
26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.044 | -14.0 | 0 | 0 |
27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.044 | 0 | 0 |
28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.456 | 11.2 |
29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.451 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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PPM | Amplitude | Peak Type |
---|---|---|
1.58043 | 0.044325 | standard |
1.58991 | 0.160561 | standard |
1.59972 | 0.272435 | standard |
1.60953 | 0.220107 | standard |
1.61916 | 0.0763303 | standard |
1.69657 | 0.145078 | standard |
1.70621 | 0.351691 | standard |
1.71583 | 0.431991 | standard |
1.72549 | 0.309667 | standard |
1.73521 | 0.109748 | standard |
3.03406 | 0.417855 | standard |
3.03979 | 0.352319 | standard |
3.04371 | 0.463631 | standard |
3.05324 | 0.416515 | standard |
4.43485 | 0.0171037 | standard |
4.45371 | 1.0007 | standard |
4.47257 | 0.0171038 | standard |
7.14588 | 0.139449 | standard |
7.15549 | 0.159955 | standard |
7.15917 | 0.160004 | standard |
7.16867 | 0.139561 | standard |
7.85554 | 0.16779 | standard |
7.85825 | 0.169593 | standard |
7.8688 | 0.167995 | standard |
7.87164 | 0.166112 | standard |
8.14359 | 0.170854 | standard |
8.14632 | 0.17627 | standard |
8.15294 | 0.17475 | standard |
8.1558 | 0.169105 | standard |
1.65338 | 0.855858 | standard |
1.83558 | 0.2936 | standard |
2.92584 | 0.365403 | standard |
3.05528 | 0.458098 | standard |
4.45371 | 1.0 | standard |
6.9696 | 0.087263 | standard |
7.10843 | 0.125268 | standard |
7.16947 | 0.156689 | standard |
7.30752 | 0.191367 | standard |
7.7539 | 0.17217 | standard |
7.79882 | 0.226109 | standard |
7.95403 | 0.123976 | standard |
8.0016 | 0.15111 | standard |
8.06354 | 0.217761 | standard |
8.10972 | 0.171376 | standard |
8.20119 | 0.158538 | standard |
8.24689 | 0.128401 | standard |
1.6504 | 0.767519 | standard |
1.80285 | 0.260917 | standard |
2.961 | 0.359581 | standard |
3.053 | 0.44311 | standard |
4.45371 | 1.00001 | standard |
7.03574 | 0.0999294 | standard |
7.12992 | 0.13587 | standard |
7.16832 | 0.15653 | standard |
7.26222 | 0.170161 | standard |
7.78847 | 0.170285 | standard |
7.81712 | 0.201797 | standard |
7.92134 | 0.127923 | standard |
7.95027 | 0.138358 | standard |
8.09135 | 0.188634 | standard |
8.12036 | 0.16818 | standard |
8.18424 | 0.160767 | standard |
8.21318 | 0.137977 | standard |
1.64388 | 0.738571 | standard |
1.78325 | 0.247584 | standard |
2.98016 | 0.362261 | standard |
3.05173 | 0.432102 | standard |
4.45371 | 1.00002 | standard |
7.06753 | 0.107031 | standard |
7.13866 | 0.140523 | standard |
7.16683 | 0.155923 | standard |
7.23774 | 0.159952 | standard |
7.80633 | 0.168111 | standard |
7.82751 | 0.190303 | standard |
7.90601 | 0.134001 | standard |
7.92731 | 0.142412 | standard |
8.10543 | 0.180327 | standard |
8.12685 | 0.167549 | standard |
8.1755 | 0.162162 | standard |
8.19673 | 0.14334 | standard |
1.64658 | 0.706017 | standard |
1.7764 | 0.244794 | standard |
2.98671 | 0.366681 | standard |
3.05203 | 0.426352 | standard |
4.45371 | 1.00002 | standard |
7.07793 | 0.109523 | standard |
7.14124 | 0.141892 | standard |
7.16619 | 0.155566 | standard |
7.22932 | 0.156624 | standard |
7.81247 | 0.167408 | standard |
7.83115 | 0.186737 | standard |
7.901 | 0.136493 | standard |
7.91977 | 0.144157 | standard |
8.11021 | 0.177966 | standard |
8.12908 | 0.167497 | standard |
8.17256 | 0.162518 | standard |
8.19139 | 0.145046 | standard |
1.64947 | 0.645349 | standard |
1.71035 | 0.382683 | standard |
1.77074 | 0.242639 | standard |
2.99203 | 0.367884 | standard |
3.05176 | 0.422031 | standard |
4.45371 | 1.00002 | standard |
7.08615 | 0.111555 | standard |
7.14325 | 0.143105 | standard |
7.16552 | 0.15538 | standard |
7.22248 | 0.153987 | standard |
7.81737 | 0.166745 | standard |
7.83409 | 0.183893 | standard |
7.89712 | 0.138549 | standard |
7.9139 | 0.145577 | standard |
8.11399 | 0.17587 | standard |
8.13101 | 0.167172 | standard |
8.17024 | 0.162927 | standard |
8.18708 | 0.146589 | standard |
1.57024 | 0.0962443 | standard |
1.59692 | 0.193367 | standard |
1.62381 | 0.225266 | standard |
1.66469 | 0.215406 | standard |
1.68835 | 0.338205 | standard |
1.71651 | 0.36583 | standard |
1.74437 | 0.251246 | standard |
3.01615 | 0.383996 | standard |
3.04549 | 0.416664 | standard |
3.07105 | 0.358237 | standard |
4.45371 | 1.0001 | standard |
7.1225 | 0.122182 | standard |
7.15115 | 0.14706 | standard |
7.16217 | 0.154529 | standard |
7.19077 | 0.141908 | standard |
7.83999 | 0.163149 | standard |
7.84824 | 0.171672 | standard |
7.87978 | 0.148293 | standard |
7.88817 | 0.151733 | standard |
8.13163 | 0.167475 | standard |
8.13995 | 0.166143 | standard |
8.15984 | 0.165696 | standard |
8.16815 | 0.154725 | standard |
1.57899 | 0.116662 | standard |
1.59782 | 0.221722 | standard |
1.6166 | 0.211802 | standard |
1.63272 | 0.0936033 | standard |
1.67944 | 0.159527 | standard |
1.69758 | 0.329348 | standard |
1.71637 | 0.384379 | standard |
1.73528 | 0.265074 | standard |
1.75433 | 0.0907715 | standard |
3.02486 | 0.389047 | standard |
3.0442 | 0.428545 | standard |
3.06257 | 0.380605 | standard |
4.45371 | 1.00022 | standard |
7.13429 | 0.127531 | standard |
7.15343 | 0.148014 | standard |
7.16067 | 0.156006 | standard |
7.17977 | 0.137103 | standard |
7.84769 | 0.162871 | standard |
7.85324 | 0.16681 | standard |
7.87424 | 0.153511 | standard |
7.87979 | 0.153514 | standard |
8.13763 | 0.163055 | standard |
8.14309 | 0.166127 | standard |
8.15635 | 0.167355 | standard |
8.16194 | 0.160148 | standard |
1.57105 | 0.0373174 | standard |
1.58433 | 0.133965 | standard |
1.59883 | 0.2438 | standard |
1.6133 | 0.212951 | standard |
1.62709 | 0.0819078 | standard |
1.68771 | 0.148427 | standard |
1.70185 | 0.335703 | standard |
1.71612 | 0.401072 | standard |
1.73048 | 0.280914 | standard |
1.74497 | 0.097609 | standard |
3.02941 | 0.39662 | standard |
3.04389 | 0.438771 | standard |
3.05796 | 0.39357 | standard |
4.45371 | 1.00037 | standard |
7.14014 | 0.130919 | standard |
7.15446 | 0.151251 | standard |
7.15992 | 0.156077 | standard |
7.17422 | 0.136686 | standard |
7.85156 | 0.16374 | standard |
7.85569 | 0.165486 | standard |
7.87157 | 0.158675 | standard |
7.8757 | 0.156851 | standard |
8.14061 | 0.163256 | standard |
8.14477 | 0.168541 | standard |
8.15471 | 0.16854 | standard |
8.15886 | 0.163252 | standard |
1.57652 | 0.0405948 | standard |
1.58768 | 0.147535 | standard |
1.59939 | 0.257747 | standard |
1.61109 | 0.214277 | standard |
1.62248 | 0.077096 | standard |
1.69296 | 0.143897 | standard |
1.70446 | 0.341198 | standard |
1.71594 | 0.41386 | standard |
1.72748 | 0.293464 | standard |
1.73915 | 0.103242 | standard |
3.03221 | 0.403908 | standard |
3.03916 | 0.341913 | standard |
3.04377 | 0.447851 | standard |
3.05512 | 0.402086 | standard |
4.43128 | 0.014126 | standard |
4.45371 | 1.00057 | standard |
4.47613 | 0.0141262 | standard |
7.14361 | 0.133595 | standard |
7.15512 | 0.154265 | standard |
7.15944 | 0.156711 | standard |
7.17095 | 0.136528 | standard |
7.854 | 0.164505 | standard |
7.85722 | 0.166237 | standard |
7.86994 | 0.162752 | standard |
7.87317 | 0.160981 | standard |
8.14233 | 0.164253 | standard |
8.14571 | 0.169598 | standard |
8.15367 | 0.169598 | standard |
8.15705 | 0.164251 | standard |
1.58042 | 0.0443111 | standard |
1.58991 | 0.160428 | standard |
1.59972 | 0.27226 | standard |
1.60953 | 0.219894 | standard |
1.61916 | 0.0761264 | standard |
1.69657 | 0.145119 | standard |
1.70621 | 0.351936 | standard |
1.71583 | 0.431955 | standard |
1.72549 | 0.30988 | standard |
1.73521 | 0.109823 | standard |
3.03406 | 0.417675 | standard |
3.03979 | 0.35243 | standard |
3.04371 | 0.46405 | standard |
3.05324 | 0.416471 | standard |
4.43485 | 0.0171037 | standard |
4.45371 | 1.0007 | standard |
4.47257 | 0.0171038 | standard |
7.14588 | 0.139449 | standard |
7.15549 | 0.159956 | standard |
7.15917 | 0.160004 | standard |
7.16867 | 0.139561 | standard |
7.85554 | 0.167791 | standard |
7.85825 | 0.169594 | standard |
7.8688 | 0.167996 | standard |
7.87164 | 0.166113 | standard |
8.14359 | 0.170855 | standard |
8.14632 | 0.176271 | standard |
8.15294 | 0.174751 | standard |
8.1558 | 0.169106 | standard |
1.58324 | 0.0474769 | standard |
1.59149 | 0.17018 | standard |
1.59993 | 0.282256 | standard |
1.60835 | 0.222837 | standard |
1.61668 | 0.0754854 | standard |
1.69921 | 0.145131 | standard |
1.70748 | 0.357684 | standard |
1.71575 | 0.445343 | standard |
1.72406 | 0.320739 | standard |
1.73237 | 0.114654 | standard |
3.0354 | 0.427389 | standard |
3.04032 | 0.359362 | standard |
3.04368 | 0.475187 | standard |
3.05188 | 0.426501 | standard |
4.43737 | 0.0203846 | standard |
4.45371 | 1.00088 | standard |
4.47004 | 0.0203846 | standard |
7.14757 | 0.142443 | standard |
7.15578 | 0.163847 | standard |
7.15888 | 0.163847 | standard |
7.16709 | 0.142443 | standard |
7.8567 | 0.170461 | standard |
7.85908 | 0.172376 | standard |
7.86809 | 0.172377 | standard |
7.87047 | 0.170463 | standard |
8.14445 | 0.173516 | standard |
8.14684 | 0.179143 | standard |
8.15253 | 0.179143 | standard |
8.15493 | 0.173515 | standard |
1.58435 | 0.0497569 | standard |
1.59213 | 0.177838 | standard |
1.6 | 0.292763 | standard |
1.60789 | 0.228231 | standard |
1.61565 | 0.0773609 | standard |
1.70023 | 0.148144 | standard |
1.70801 | 0.368781 | standard |
1.71572 | 0.459096 | standard |
1.72347 | 0.332411 | standard |
1.73127 | 0.118975 | standard |
3.03594 | 0.440602 | standard |
3.04052 | 0.369747 | standard |
3.04368 | 0.490042 | standard |
3.04657 | 0.374302 | standard |
3.05132 | 0.44019 | standard |
4.43845 | 0.0226572 | standard |
4.45376 | 1.0 | standard |
4.46896 | 0.0227644 | standard |
7.14826 | 0.14682 | standard |
7.15587 | 0.168602 | standard |
7.15879 | 0.168603 | standard |
7.16639 | 0.14682 | standard |
7.85709 | 0.176001 | standard |
7.85928 | 0.177914 | standard |
7.86779 | 0.177915 | standard |
7.86998 | 0.176002 | standard |
8.14484 | 0.179283 | standard |
8.14704 | 0.185131 | standard |
8.15233 | 0.185131 | standard |
8.15454 | 0.179282 | standard |
1.58538 | 0.0528285 | standard |
1.59266 | 0.187698 | standard |
1.60007 | 0.305387 | standard |
1.60746 | 0.236142 | standard |
1.61477 | 0.0790945 | standard |
1.70118 | 0.153293 | standard |
1.70847 | 0.383078 | standard |
1.71571 | 0.477658 | standard |
1.72298 | 0.347595 | standard |
1.73028 | 0.124836 | standard |
3.03642 | 0.458475 | standard |
3.04069 | 0.384256 | standard |
3.04366 | 0.509991 | standard |
3.04646 | 0.38793 | standard |
3.05085 | 0.458073 | standard |
4.43933 | 0.025413 | standard |
4.45371 | 1.00077 | standard |
4.46808 | 0.0254122 | standard |
7.14876 | 0.152564 | standard |
7.15596 | 0.17532 | standard |
7.15869 | 0.17532 | standard |
7.1659 | 0.152564 | standard |
7.85758 | 0.184238 | standard |
7.85958 | 0.186203 | standard |
7.86747 | 0.183837 | standard |
7.8696 | 0.181754 | standard |
8.14513 | 0.187573 | standard |
8.14714 | 0.193454 | standard |
8.15212 | 0.191204 | standard |
8.15426 | 0.185019 | standard |
1.58709 | 0.0561542 | standard |
1.59358 | 0.200906 | standard |
1.60016 | 0.31936 | standard |
1.60673 | 0.244045 | standard |
1.61325 | 0.0808452 | standard |
1.70276 | 0.15698 | standard |
1.70922 | 0.394885 | standard |
1.71568 | 0.497546 | standard |
1.72214 | 0.36373 | standard |
1.72865 | 0.131299 | standard |
3.03721 | 0.475748 | standard |
3.04101 | 0.398975 | standard |
3.04364 | 0.529074 | standard |
3.04619 | 0.400966 | standard |
3.05005 | 0.475118 | standard |
4.4408 | 0.0303211 | standard |
4.45371 | 1.00077 | standard |
4.46661 | 0.0303211 | standard |
7.14975 | 0.158259 | standard |
7.15615 | 0.181541 | standard |
7.1586 | 0.181623 | standard |
7.16491 | 0.15845 | standard |
7.85815 | 0.189425 | standard |
7.86 | 0.191494 | standard |
7.86707 | 0.191495 | standard |
7.86892 | 0.189426 | standard |
8.1456 | 0.192881 | standard |
8.14746 | 0.199114 | standard |
8.15193 | 0.201873 | standard |
8.15366 | 0.196033 | standard |
1.58781 | 0.0623984 | standard |
1.59395 | 0.223002 | standard |
1.6002 | 0.350821 | standard |
1.60644 | 0.264946 | standard |
1.6126 | 0.088093 | standard |
1.7034 | 0.17041 | standard |
1.70954 | 0.431283 | standard |
1.71565 | 0.546482 | standard |
1.72176 | 0.399962 | standard |
1.72796 | 0.144443 | standard |
3.03757 | 0.522282 | standard |
3.04116 | 0.43912 | standard |
3.04365 | 0.58203 | standard |
3.046 | 0.441896 | standard |
3.04969 | 0.52184 | standard |
4.44149 | 0.0356381 | standard |
4.45371 | 1.00029 | standard |
4.46602 | 0.0354879 | standard |
7.15014 | 0.173543 | standard |
7.15615 | 0.198313 | standard |
7.15851 | 0.198314 | standard |
7.16451 | 0.173543 | standard |
7.85844 | 0.207259 | standard |
7.86021 | 0.209567 | standard |
7.86686 | 0.209568 | standard |
7.86863 | 0.20726 | standard |
8.14579 | 0.211099 | standard |
8.14757 | 0.218159 | standard |
8.15171 | 0.218159 | standard |
8.15348 | 0.211099 | standard |
1.58843 | 0.0649502 | standard |
1.59428 | 0.231155 | standard |
1.60023 | 0.361432 | standard |
1.60617 | 0.269874 | standard |
1.61204 | 0.0895386 | standard |
1.70402 | 0.174781 | standard |
1.70984 | 0.443535 | standard |
1.71564 | 0.56134 | standard |
1.72145 | 0.412248 | standard |
1.72729 | 0.149411 | standard |
3.03786 | 0.536596 | standard |
3.04125 | 0.448271 | standard |
3.04366 | 0.597693 | standard |
3.0459 | 0.453615 | standard |
3.04939 | 0.536721 | standard |
4.44198 | 0.03891 | standard |
4.45371 | 1.00019 | standard |
4.46543 | 0.03891 | standard |
7.15054 | 0.178225 | standard |
7.15625 | 0.20512 | standard |
7.15841 | 0.205021 | standard |
7.16421 | 0.177989 | standard |
7.85874 | 0.212872 | standard |
7.86041 | 0.215311 | standard |
7.86666 | 0.215312 | standard |
7.86833 | 0.212872 | standard |
8.14599 | 0.216738 | standard |
8.14767 | 0.223983 | standard |
8.1516 | 0.223983 | standard |
8.15329 | 0.216737 | standard |
1.59126 | 0.0855689 | standard |
1.59576 | 0.29697 | standard |
1.60036 | 0.448994 | standard |
1.60491 | 0.327255 | standard |
1.60945 | 0.107559 | standard |
1.70662 | 0.210404 | standard |
1.71113 | 0.542504 | standard |
1.71561 | 0.694632 | standard |
1.72006 | 0.519381 | standard |
1.72461 | 0.188221 | standard |
3.03918 | 0.663934 | standard |
3.04175 | 0.55441 | standard |
3.04363 | 0.736869 | standard |
3.04549 | 0.555424 | standard |
3.04805 | 0.664335 | standard |
4.44445 | 0.06758 | standard |
4.45318 | 1.00021 | standard |
4.45424 | 1.00021 | standard |
4.46297 | 0.0675799 | standard |
7.15213 | 0.220255 | standard |
7.15653 | 0.252598 | standard |
7.15823 | 0.252598 | standard |
7.16263 | 0.220255 | standard |
7.8598 | 0.260954 | standard |
7.86113 | 0.264027 | standard |
7.86594 | 0.264027 | standard |
7.86727 | 0.260955 | standard |
8.14686 | 0.271589 | standard |
8.14807 | 0.279715 | standard |
8.1512 | 0.279715 | standard |
8.15241 | 0.271589 | standard |