HEPES
Simulation outputs:
Parameter | Value | |
Field strength | 499.84(MHz) | |
RMSD of the fit | 0.07981 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) | |
pKa | 3 | |
Note 1 | QM for shifts | |
Note 2 | 28,28 and 24,25?26,27 and 30,31 | |
Note 3 | ring protons exchange broadened |
Sample description:
Compound | Type | Concentration |
---|---|---|
HEPES | Solute | 100mM |
D2O | Solvent | 100% |
sodium phosphate | Buffer | 50mM |
sodium azide | Cytocide | 500uM |
DSS | Reference | 0.1% |
Spin System Matrix
16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16 | 2.851 | -12.35 | 0 | 0 | 7.0 | 7.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
17 | 0 | 2.851 | 0 | 0 | 7.0 | 7.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
18 | 0 | 0 | 2.851 | -12.126 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
19 | 0 | 0 | 0 | 2.851 | 0 | 0 | 7.0 | 7.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
20 | 0 | 0 | 0 | 0 | 3.128 | -11.929 | 7.0 | 7.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
21 | 0 | 0 | 0 | 0 | 0 | 3.128 | 0.839 | -1.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.128 | -11.859 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.128 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.056 | -12.965 | 0 | 0 | 6.14 | 7.066 | 0 | 0 |
25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.056 | 0 | 0 | 6.099 | 3.02 | 0 | 0 |
26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.936 | -13.37 | 0 | 0 | 11.815 | 7.046 |
27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.936 | 0 | 0 | 1.774 | 12.115 |
28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.852 | -12.708 | 0 | 0 |
29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.852 | 0 | 0 |
30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.15 | -15.633 |
31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.15 |
Spectra
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PPM | Amplitude | Peak Type |
---|---|---|
2.85078 | 0.384269 | standard |
2.91907 | 0.45154 | standard |
2.92539 | 0.215118 | standard |
2.93472 | 0.525463 | standard |
2.94107 | 0.30102 | standard |
2.94666 | 0.25288 | standard |
2.95156 | 0.663468 | standard |
2.97771 | 0.030097 | standard |
2.99393 | 0.032188 | standard |
3.04471 | 0.53472 | standard |
3.05573 | 0.814675 | standard |
3.067 | 0.565872 | standard |
3.13482 | 1.00029 | standard |
3.14019 | 0.534441 | standard |
3.14456 | 0.539303 | standard |
3.15145 | 0.677678 | standard |
3.16729 | 0.515777 | standard |
3.84078 | 0.520217 | standard |
3.85197 | 0.780012 | standard |
3.86301 | 0.510416 | standard |
3.03586 | 1.0 | standard |
3.17046 | 0.413519 | standard |
3.73203 | 0.213101 | standard |
3.87383 | 0.226324 | standard |
3.99437 | 0.104999 | standard |
2.73818 | 0.182508 | standard |
2.81078 | 0.282255 | standard |
2.86598 | 0.302868 | standard |
2.97069 | 0.61117 | standard |
3.05914 | 1.0 | standard |
3.1412 | 0.64626 | standard |
3.27498 | 0.20976 | standard |
3.35294 | 0.123158 | standard |
3.76585 | 0.277461 | standard |
3.86317 | 0.342189 | standard |
3.9487 | 0.173129 | standard |
2.79281 | 0.268209 | standard |
2.8538 | 0.381967 | standard |
2.88294 | 0.361813 | standard |
2.93659 | 0.465424 | standard |
2.99446 | 0.825765 | standard |
3.01885 | 0.804379 | standard |
3.06694 | 1.0 | standard |
3.08677 | 0.844324 | standard |
3.12193 | 0.799273 | standard |
3.19692 | 0.308146 | standard |
3.23247 | 0.288014 | standard |
3.2944 | 0.166018 | standard |
3.78591 | 0.333001 | standard |
3.85858 | 0.434358 | standard |
3.92401 | 0.235136 | standard |
2.81132 | 0.322068 | standard |
2.85155 | 0.407656 | standard |
2.87072 | 0.44049 | standard |
2.93329 | 0.494281 | standard |
2.99288 | 0.93 | standard |
3.01559 | 0.792267 | standard |
3.05281 | 0.908459 | standard |
3.06865 | 1.0 | standard |
3.09336 | 0.884972 | standard |
3.11504 | 0.869654 | standard |
3.15112 | 0.503876 | standard |
3.19093 | 0.349887 | standard |
3.21617 | 0.329724 | standard |
3.27534 | 0.194131 | standard |
3.79288 | 0.369488 | standard |
3.85727 | 0.490234 | standard |
3.91575 | 0.271835 | standard |
2.82596 | 0.360435 | standard |
2.85852 | 0.429041 | standard |
2.88262 | 0.471915 | standard |
2.9317 | 0.505901 | standard |
2.99171 | 0.895683 | standard |
3.01367 | 0.739195 | standard |
3.05265 | 0.893809 | standard |
3.06883 | 0.928747 | standard |
3.10019 | 1.0 | standard |
3.15305 | 0.506273 | standard |
3.18643 | 0.390697 | standard |
3.20094 | 0.362076 | standard |
3.22646 | 0.306302 | standard |
3.2605 | 0.214054 | standard |
3.79847 | 0.388679 | standard |
3.85629 | 0.522352 | standard |
3.90924 | 0.295374 | standard |
2.85507 | 0.361804 | standard |
2.88723 | 0.478678 | standard |
2.89496 | 0.473365 | standard |
2.90815 | 0.347525 | standard |
2.92278 | 0.545112 | standard |
2.93266 | 0.462788 | standard |
2.94724 | 0.370681 | standard |
2.96924 | 0.751052 | standard |
3.0277 | 0.557867 | standard |
3.05487 | 0.860579 | standard |
3.08335 | 0.753538 | standard |
3.11714 | 1.00001 | standard |
3.13686 | 0.611955 | standard |
3.15328 | 0.613977 | standard |
3.16351 | 0.616736 | standard |
3.19081 | 0.394879 | standard |
3.19852 | 0.352169 | standard |
3.82457 | 0.482748 | standard |
3.85304 | 0.687677 | standard |
3.88009 | 0.425238 | standard |
2.85141 | 0.361698 | standard |
2.90629 | 0.420093 | standard |
2.90787 | 0.421893 | standard |
2.91791 | 0.255835 | standard |
2.9308 | 0.479597 | standard |
2.94405 | 0.316906 | standard |
2.96061 | 0.689898 | standard |
2.9943 | 0.0686612 | standard |
3.00436 | 0.0701381 | standard |
3.03721 | 0.520212 | standard |
3.05545 | 0.820471 | standard |
3.07432 | 0.63395 | standard |
3.12579 | 1.00009 | standard |
3.13372 | 0.584547 | standard |
3.14107 | 0.586961 | standard |
3.15226 | 0.646656 | standard |
3.15511 | 0.637097 | standard |
3.17806 | 0.437101 | standard |
3.83351 | 0.495632 | standard |
3.85234 | 0.717765 | standard |
3.87057 | 0.455481 | standard |
2.85093 | 0.370214 | standard |
2.91462 | 0.429401 | standard |
2.92262 | 0.222987 | standard |
2.93354 | 0.489119 | standard |
2.94226 | 0.300887 | standard |
2.94937 | 0.262654 | standard |
2.95512 | 0.664523 | standard |
2.97985 | 0.043685 | standard |
2.9876 | 0.0406931 | standard |
3.00805 | 0.0486583 | standard |
3.04196 | 0.51826 | standard |
3.05562 | 0.797031 | standard |
3.06973 | 0.579951 | standard |
3.13127 | 1.00014 | standard |
3.13778 | 0.559334 | standard |
3.14322 | 0.5626 | standard |
3.1518 | 0.66355 | standard |
3.17153 | 0.477823 | standard |
3.83801 | 0.504848 | standard |
3.85216 | 0.745838 | standard |
3.86582 | 0.481992 | standard |
2.85077 | 0.384412 | standard |
2.91907 | 0.451652 | standard |
2.92539 | 0.215128 | standard |
2.93472 | 0.525563 | standard |
2.94107 | 0.301056 | standard |
2.94666 | 0.252877 | standard |
2.95156 | 0.663651 | standard |
2.97771 | 0.03009 | standard |
2.99393 | 0.032181 | standard |
3.04476 | 0.537239 | standard |
3.05573 | 0.815012 | standard |
3.067 | 0.566043 | standard |
3.13482 | 1.00028 | standard |
3.14036 | 0.532646 | standard |
3.14456 | 0.540293 | standard |
3.15145 | 0.677908 | standard |
3.16721 | 0.509636 | standard |
3.84078 | 0.520383 | standard |
3.85197 | 0.78021 | standard |
3.86301 | 0.51058 | standard |
2.85069 | 0.404279 | standard |
2.92197 | 0.4937 | standard |
2.92728 | 0.217205 | standard |
2.93516 | 0.556566 | standard |
2.94028 | 0.310162 | standard |
2.94482 | 0.252853 | standard |
2.94908 | 0.680988 | standard |
2.97099 | 0.0251721 | standard |
2.98449 | 0.0255846 | standard |
3.04664 | 0.560219 | standard |
3.05579 | 0.849875 | standard |
3.06517 | 0.576957 | standard |
3.13724 | 1.00003 | standard |
3.14191 | 0.508392 | standard |
3.1455 | 0.520978 | standard |
3.15112 | 0.688068 | standard |
3.15503 | 0.43842 | standard |
3.15835 | 0.317557 | standard |
3.16436 | 0.552587 | standard |
3.8426 | 0.545142 | standard |
3.85191 | 0.820172 | standard |
3.86108 | 0.544171 | standard |
2.85064 | 0.427875 | standard |
2.92409 | 0.536685 | standard |
2.92856 | 0.226021 | standard |
2.93537 | 0.585624 | standard |
2.93969 | 0.323252 | standard |
2.94354 | 0.256515 | standard |
2.94735 | 0.706449 | standard |
2.96615 | 0.022502 | standard |
2.97764 | 0.0222548 | standard |
3.04797 | 0.590823 | standard |
3.05586 | 0.887112 | standard |
3.06383 | 0.601251 | standard |
3.12946 | 0.447489 | standard |
3.13898 | 1.00043 | standard |
3.14308 | 0.4842 | standard |
3.14624 | 0.506929 | standard |
3.1509 | 0.710102 | standard |
3.15434 | 0.437757 | standard |
3.15717 | 0.317805 | standard |
3.1623 | 0.583025 | standard |
3.19292 | 0.0301876 | standard |
3.84389 | 0.579071 | standard |
3.85184 | 0.868492 | standard |
3.8598 | 0.577072 | standard |
2.85063 | 0.440406 | standard |
2.89552 | 0.0494444 | standard |
2.92482 | 0.557259 | standard |
2.92907 | 0.229767 | standard |
2.93264 | 0.351028 | standard |
2.93554 | 0.602042 | standard |
2.93949 | 0.33226 | standard |
2.94299 | 0.259957 | standard |
2.94666 | 0.720823 | standard |
2.96418 | 0.021649 | standard |
2.97496 | 0.0211742 | standard |
3.04846 | 0.603969 | standard |
3.05586 | 0.914952 | standard |
3.06334 | 0.613596 | standard |
3.12884 | 0.455916 | standard |
3.13972 | 1.00005 | standard |
3.14365 | 0.474626 | standard |
3.14643 | 0.502761 | standard |
3.15087 | 0.720078 | standard |
3.15408 | 0.44048 | standard |
3.1567 | 0.318824 | standard |
3.16152 | 0.612245 | standard |
3.19008 | 0.0299815 | standard |
3.84438 | 0.595068 | standard |
3.85186 | 0.896905 | standard |
3.85926 | 0.594409 | standard |
2.85062 | 0.454367 | standard |
2.89835 | 0.04211 | standard |
2.92557 | 0.582224 | standard |
2.92944 | 0.235557 | standard |
2.93295 | 0.363044 | standard |
2.93559 | 0.625665 | standard |
2.9393 | 0.34099 | standard |
2.9426 | 0.268229 | standard |
2.94596 | 0.739078 | standard |
2.96241 | 0.0210394 | standard |
2.97258 | 0.0203864 | standard |
3.04896 | 0.621087 | standard |
3.05585 | 0.939695 | standard |
3.06289 | 0.632009 | standard |
3.12858 | 0.467385 | standard |
3.14037 | 1.00067 | standard |
3.14406 | 0.465647 | standard |
3.14676 | 0.501167 | standard |
3.15077 | 0.721898 | standard |
3.15379 | 0.44488 | standard |
3.15638 | 0.319389 | standard |
3.16078 | 0.635735 | standard |
3.18754 | 0.0299431 | standard |
3.84488 | 0.614682 | standard |
3.85186 | 0.930518 | standard |
3.85876 | 0.613916 | standard |
2.8506 | 0.479432 | standard |
2.90268 | 0.032777 | standard |
2.9268 | 0.620406 | standard |
2.93024 | 0.248497 | standard |
2.93332 | 0.383839 | standard |
2.93564 | 0.657748 | standard |
2.9389 | 0.356942 | standard |
2.94188 | 0.276022 | standard |
2.94492 | 0.771379 | standard |
2.95955 | 0.0200438 | standard |
2.96852 | 0.0192008 | standard |
3.04975 | 0.65115 | standard |
3.05592 | 0.992225 | standard |
3.0621 | 0.663017 | standard |
3.12836 | 0.489396 | standard |
3.14142 | 1.00003 | standard |
3.14484 | 0.450122 | standard |
3.14705 | 0.496699 | standard |
3.15068 | 0.752775 | standard |
3.15346 | 0.448406 | standard |
3.15574 | 0.325412 | standard |
3.15955 | 0.671071 | standard |
3.18342 | 0.0295898 | standard |
3.84567 | 0.649781 | standard |
3.85186 | 0.974925 | standard |
3.85797 | 0.648763 | standard |
2.8506 | 0.484868 | standard |
2.9045 | 0.0292751 | standard |
2.9273 | 0.624293 | standard |
2.93053 | 0.250003 | standard |
2.93351 | 0.387071 | standard |
2.93569 | 0.674231 | standard |
2.93882 | 0.359332 | standard |
2.94158 | 0.280324 | standard |
2.94443 | 0.77691 | standard |
2.95837 | 0.01936 | standard |
2.96683 | 0.0184969 | standard |
3.05009 | 0.661955 | standard |
3.05592 | 1.00002 | standard |
3.0618 | 0.668333 | standard |
3.12831 | 0.493564 | standard |
3.14191 | 0.984988 | standard |
3.14515 | 0.437529 | standard |
3.14726 | 0.488944 | standard |
3.15064 | 0.762306 | standard |
3.15327 | 0.445085 | standard |
3.15546 | 0.321262 | standard |
3.15911 | 0.685228 | standard |
3.18165 | 0.0290456 | standard |
3.84596 | 0.65648 | standard |
3.85185 | 0.988676 | standard |
3.85767 | 0.655828 | standard |
2.8506 | 0.48542 | standard |
2.90611 | 0.026301 | standard |
2.92774 | 0.636852 | standard |
2.93084 | 0.249974 | standard |
2.93353 | 0.377136 | standard |
2.9358 | 0.66657 | standard |
2.9386 | 0.364487 | standard |
2.94141 | 0.280027 | standard |
2.94403 | 0.775517 | standard |
2.96534 | 0.0176806 | standard |
3.05039 | 0.66185 | standard |
3.05592 | 1.00002 | standard |
3.06151 | 0.667945 | standard |
3.12827 | 0.493319 | standard |
3.14231 | 0.963858 | standard |
3.14532 | 0.420934 | standard |
3.14748 | 0.475456 | standard |
3.15064 | 0.747498 | standard |
3.1532 | 0.439382 | standard |
3.15514 | 0.322034 | standard |
3.15861 | 0.682721 | standard |
3.18008 | 0.0282486 | standard |
3.84626 | 0.657947 | standard |
3.85186 | 0.995812 | standard |
3.85738 | 0.656693 | standard |
2.85059 | 0.485544 | standard |
2.90892 | 0.0227358 | standard |
2.92848 | 0.646902 | standard |
2.93134 | 0.249395 | standard |
2.93381 | 0.37969 | standard |
2.93585 | 0.671973 | standard |
2.93841 | 0.359954 | standard |
2.94088 | 0.273386 | standard |
2.94334 | 0.768841 | standard |
2.96267 | 0.0164486 | standard |
3.05088 | 0.65919 | standard |
3.05591 | 0.991999 | standard |
3.06101 | 0.665764 | standard |
3.12821 | 0.492022 | standard |
3.14301 | 0.923384 | standard |
3.14589 | 0.395029 | standard |
3.14767 | 0.457954 | standard |
3.15054 | 0.717203 | standard |
3.15292 | 0.426675 | standard |
3.15465 | 0.312608 | standard |
3.15787 | 0.68734 | standard |
3.17734 | 0.027523 | standard |
3.84675 | 0.658131 | standard |
3.85186 | 1.00067 | standard |
3.85688 | 0.656622 | standard |
2.85059 | 0.484252 | standard |
2.9131 | 0.0175862 | standard |
2.92972 | 0.656649 | standard |
2.93201 | 0.250364 | standard |
2.93418 | 0.377858 | standard |
2.9359 | 0.668134 | standard |
2.93801 | 0.3586 | standard |
2.94017 | 0.268222 | standard |
2.94225 | 0.75787 | standard |
2.9587 | 0.0145805 | standard |
3.05168 | 0.653702 | standard |
3.05592 | 0.997391 | standard |
3.06022 | 0.660238 | standard |
3.12788 | 0.494438 | standard |
3.1441 | 0.863461 | standard |
3.14647 | 0.353322 | standard |
3.14809 | 0.424148 | standard |
3.15045 | 0.71597 | standard |
3.15244 | 0.410931 | standard |
3.15402 | 0.297291 | standard |
3.15668 | 0.671073 | standard |
3.1732 | 0.0247253 | standard |
3.84755 | 0.656965 | standard |
3.85186 | 1.0009 | standard |
3.85609 | 0.654873 | standard |