1,2,3,4-Tetrahydroisoquinoline hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02537 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H | |
| Note 1 | 11?12 | |
| Note 2 | 13?14 | |
| Note 3 | 15,16?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,2,3,4-Tetrahydroisoquinoline hydrochloride | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 11 | 7.342 | 6.81 | 6.55 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 7.297 | 1.5 | 7.29 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.336 | 0.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.232 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 3.128 | -14.0 | 6.754 | 6.754 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 3.128 | 6.754 | 6.754 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 3.528 | -14.0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.528 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.38 | -14.0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.38 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.11708 | 0.282024 | standard |
| 3.12818 | 0.536486 | standard |
| 3.13925 | 0.306974 | standard |
| 3.51732 | 0.306807 | standard |
| 3.52842 | 0.535881 | standard |
| 3.53955 | 0.282246 | standard |
| 4.37996 | 1.0 | standard |
| 7.2248 | 0.402042 | standard |
| 7.23731 | 0.543484 | standard |
| 7.25683 | 0.011828 | standard |
| 7.28373 | 0.362023 | standard |
| 7.29647 | 0.664319 | standard |
| 7.30946 | 0.421344 | standard |
| 7.32186 | 0.325421 | standard |
| 7.33051 | 0.430209 | standard |
| 7.34271 | 0.32847 | standard |
| 7.35373 | 0.135942 | standard |
| 3.12739 | 0.158459 | standard |
| 3.25147 | 0.194247 | standard |
| 3.40531 | 0.19442 | standard |
| 3.52929 | 0.159351 | standard |
| 4.37994 | 0.3541 | standard |
| 7.29552 | 1.0 | standard |
| 3.02423 | 0.0801601 | standard |
| 3.12401 | 0.203423 | standard |
| 3.22037 | 0.201471 | standard |
| 3.4362 | 0.201653 | standard |
| 3.53256 | 0.203781 | standard |
| 3.63264 | 0.0807011 | standard |
| 4.37996 | 0.462826 | standard |
| 7.30029 | 1.0 | standard |
| 3.04372 | 0.105101 | standard |
| 3.12342 | 0.253938 | standard |
| 3.2013 | 0.216575 | standard |
| 3.45533 | 0.216925 | standard |
| 3.53316 | 0.254023 | standard |
| 3.613 | 0.105427 | standard |
| 4.37996 | 0.550288 | standard |
| 7.30297 | 1.0 | standard |
| 3.05181 | 0.117287 | standard |
| 3.12367 | 0.276933 | standard |
| 3.19428 | 0.223499 | standard |
| 3.46231 | 0.223641 | standard |
| 3.53291 | 0.277266 | standard |
| 3.60477 | 0.117594 | standard |
| 4.37996 | 0.586064 | standard |
| 7.17111 | 0.0603952 | standard |
| 7.20917 | 0.112235 | standard |
| 7.27017 | 0.549165 | standard |
| 7.30353 | 1.00001 | standard |
| 3.059 | 0.128883 | standard |
| 3.12408 | 0.298261 | standard |
| 3.18854 | 0.22983 | standard |
| 3.46809 | 0.230205 | standard |
| 3.5325 | 0.298453 | standard |
| 3.59758 | 0.129133 | standard |
| 4.37996 | 0.618175 | standard |
| 7.17806 | 0.0684115 | standard |
| 7.2151 | 0.125573 | standard |
| 7.269 | 0.503548 | standard |
| 7.30384 | 1.0 | standard |
| 7.3342 | 0.426413 | standard |
| 7.39865 | 0.0526461 | standard |
| 3.09389 | 0.222106 | standard |
| 3.12698 | 0.46425 | standard |
| 3.16018 | 0.295175 | standard |
| 3.49644 | 0.295619 | standard |
| 3.52962 | 0.463879 | standard |
| 3.56274 | 0.222419 | standard |
| 4.37996 | 0.888084 | standard |
| 7.20819 | 0.163938 | standard |
| 7.24517 | 0.404687 | standard |
| 7.26009 | 0.242724 | standard |
| 7.28417 | 0.341905 | standard |
| 7.30419 | 1.00001 | standard |
| 7.31893 | 0.578874 | standard |
| 7.331 | 0.551094 | standard |
| 7.3605 | 0.121788 | standard |
| 7.38324 | 0.0497613 | standard |
| 3.10557 | 0.264447 | standard |
| 3.12773 | 0.53113 | standard |
| 3.14989 | 0.319747 | standard |
| 3.50669 | 0.31969 | standard |
| 3.52887 | 0.530776 | standard |
| 3.55106 | 0.264739 | standard |
| 4.37996 | 1.0 | standard |
| 7.21743 | 0.268817 | standard |
| 7.24183 | 0.486039 | standard |
| 7.2579 | 0.0815135 | standard |
| 7.274 | 0.228223 | standard |
| 7.28959 | 0.308922 | standard |
| 7.30084 | 0.659318 | standard |
| 7.3066 | 0.594054 | standard |
| 7.3279 | 0.660399 | standard |
| 7.3492 | 0.211831 | standard |
| 7.36883 | 0.0811619 | standard |
| 3.11136 | 0.272238 | standard |
| 3.12797 | 0.533673 | standard |
| 3.14465 | 0.313057 | standard |
| 3.51193 | 0.31305 | standard |
| 3.52861 | 0.533483 | standard |
| 3.54526 | 0.271664 | standard |
| 4.37996 | 1.0 | standard |
| 7.22127 | 0.331944 | standard |
| 7.23964 | 0.515319 | standard |
| 7.25675 | 0.0363921 | standard |
| 7.27943 | 0.284047 | standard |
| 7.29838 | 0.623772 | standard |
| 7.30833 | 0.465035 | standard |
| 7.32699 | 0.672907 | standard |
| 7.34543 | 0.273249 | standard |
| 7.36128 | 0.103273 | standard |
| 3.11478 | 0.276006 | standard |
| 3.12811 | 0.535145 | standard |
| 3.14146 | 0.309268 | standard |
| 3.51517 | 0.30904 | standard |
| 3.52849 | 0.53494 | standard |
| 3.5418 | 0.276176 | standard |
| 4.37996 | 1.0 | standard |
| 7.22341 | 0.376019 | standard |
| 7.23826 | 0.541149 | standard |
| 7.2566 | 0.0196186 | standard |
| 7.28212 | 0.328871 | standard |
| 7.29697 | 0.781671 | standard |
| 7.30909 | 0.437369 | standard |
| 7.32378 | 0.36536 | standard |
| 7.32915 | 0.473985 | standard |
| 7.34368 | 0.309349 | standard |
| 7.35669 | 0.121881 | standard |
| 3.11708 | 0.282141 | standard |
| 3.12818 | 0.536333 | standard |
| 3.13925 | 0.307102 | standard |
| 3.51732 | 0.306963 | standard |
| 3.52842 | 0.536086 | standard |
| 3.53955 | 0.282389 | standard |
| 4.37996 | 1.0 | standard |
| 7.2248 | 0.402113 | standard |
| 7.23731 | 0.543582 | standard |
| 7.25683 | 0.0118309 | standard |
| 7.28373 | 0.362087 | standard |
| 7.29647 | 0.664442 | standard |
| 7.30946 | 0.421422 | standard |
| 7.32186 | 0.325482 | standard |
| 7.33051 | 0.43029 | standard |
| 7.34271 | 0.32853 | standard |
| 7.35373 | 0.135965 | standard |
| 3.11869 | 0.283622 | standard |
| 3.12821 | 0.536208 | standard |
| 3.13773 | 0.301664 | standard |
| 3.51885 | 0.301668 | standard |
| 3.52837 | 0.536213 | standard |
| 3.53789 | 0.283627 | standard |
| 4.37996 | 1.0 | standard |
| 7.22577 | 0.416629 | standard |
| 7.2366 | 0.542845 | standard |
| 7.28483 | 0.382423 | standard |
| 7.29577 | 0.605659 | standard |
| 7.30027 | 0.276561 | standard |
| 7.30968 | 0.410217 | standard |
| 7.32045 | 0.310089 | standard |
| 7.33166 | 0.402204 | standard |
| 7.3421 | 0.33946 | standard |
| 7.35166 | 0.148821 | standard |
| 3.11932 | 0.284316 | standard |
| 3.12823 | 0.536413 | standard |
| 3.13715 | 0.300799 | standard |
| 3.51953 | 0.301655 | standard |
| 3.52835 | 0.536819 | standard |
| 3.53725 | 0.284378 | standard |
| 4.37996 | 1.0 | standard |
| 7.22616 | 0.420825 | standard |
| 7.2363 | 0.543665 | standard |
| 7.28528 | 0.390917 | standard |
| 7.29548 | 0.593763 | standard |
| 7.30107 | 0.257044 | standard |
| 7.30979 | 0.407429 | standard |
| 7.31982 | 0.305538 | standard |
| 7.3321 | 0.392125 | standard |
| 7.34191 | 0.342471 | standard |
| 7.35087 | 0.153835 | standard |
| 3.11991 | 0.285092 | standard |
| 3.12823 | 0.53656 | standard |
| 3.13656 | 0.30054 | standard |
| 3.52002 | 0.30055 | standard |
| 3.52835 | 0.536647 | standard |
| 3.53667 | 0.285103 | standard |
| 4.37996 | 1.0 | standard |
| 7.22651 | 0.427439 | standard |
| 7.23606 | 0.541785 | standard |
| 7.28565 | 0.398631 | standard |
| 7.29523 | 0.588462 | standard |
| 7.30169 | 0.247362 | standard |
| 7.30989 | 0.401796 | standard |
| 7.31932 | 0.299235 | standard |
| 7.3325 | 0.381537 | standard |
| 7.34172 | 0.345421 | standard |
| 7.35013 | 0.159271 | standard |
| 3.12084 | 0.290472 | standard |
| 3.12826 | 0.536616 | standard |
| 3.13567 | 0.294666 | standard |
| 3.52095 | 0.295338 | standard |
| 3.52835 | 0.536495 | standard |
| 3.53574 | 0.290756 | standard |
| 4.37996 | 1.0 | standard |
| 7.22708 | 0.435106 | standard |
| 7.23563 | 0.534167 | standard |
| 7.28625 | 0.406277 | standard |
| 7.29478 | 0.576739 | standard |
| 7.30269 | 0.238273 | standard |
| 7.31005 | 0.400286 | standard |
| 7.31844 | 0.295278 | standard |
| 7.33324 | 0.366663 | standard |
| 7.34144 | 0.349312 | standard |
| 7.34894 | 0.167303 | standard |
| 3.12123 | 0.290343 | standard |
| 3.12828 | 0.537076 | standard |
| 3.13528 | 0.29474 | standard |
| 3.52135 | 0.295488 | standard |
| 3.52832 | 0.5368 | standard |
| 3.53535 | 0.290633 | standard |
| 4.37996 | 1.0 | standard |
| 7.22733 | 0.437588 | standard |
| 7.23539 | 0.534862 | standard |
| 7.2865 | 0.41287 | standard |
| 7.2946 | 0.572934 | standard |
| 7.30314 | 0.237609 | standard |
| 7.3101 | 0.398692 | standard |
| 7.31805 | 0.291734 | standard |
| 7.33354 | 0.359375 | standard |
| 7.34133 | 0.350349 | standard |
| 7.34845 | 0.170736 | standard |
| 3.12162 | 0.290929 | standard |
| 3.12828 | 0.537094 | standard |
| 3.13494 | 0.295053 | standard |
| 3.52164 | 0.295037 | standard |
| 3.5283 | 0.537072 | standard |
| 3.53501 | 0.289902 | standard |
| 4.37996 | 1.0 | standard |
| 7.22755 | 0.441426 | standard |
| 7.23526 | 0.530291 | standard |
| 7.28677 | 0.417775 | standard |
| 7.29448 | 0.565702 | standard |
| 7.30354 | 0.236627 | standard |
| 7.31009 | 0.392244 | standard |
| 7.3177 | 0.290556 | standard |
| 7.33384 | 0.352853 | standard |
| 7.34124 | 0.35048 | standard |
| 7.34805 | 0.173858 | standard |
| 3.12319 | 0.293281 | standard |
| 3.12828 | 0.537126 | standard |
| 3.13342 | 0.29286 | standard |
| 3.52321 | 0.293284 | standard |
| 3.5283 | 0.537127 | standard |
| 3.53344 | 0.292861 | standard |
| 4.37996 | 1.0 | standard |
| 7.2285 | 0.454946 | standard |
| 7.23444 | 0.525927 | standard |
| 7.28776 | 0.430434 | standard |
| 7.29371 | 0.545243 | standard |
| 7.30522 | 0.233865 | standard |
| 7.31034 | 0.383717 | standard |
| 7.31617 | 0.278993 | standard |
| 7.33517 | 0.329358 | standard |
| 7.34086 | 0.361617 | standard |
| 7.34617 | 0.189485 | standard |