3-Methyl-2-oxopentanoic-acid
Simulation outputs:
Parameter | Value | |
Field strength | 499.84(MHz) | |
RMSD of the fit | 0.01836 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) | |
pKa | 3.52StrongestAcidic(HMDB00491) | |
pKa | -9.7StrongestBasic(HMDB00491) | |
Note 1 | None |
Sample description:
Compound | Type | Concentration |
---|---|---|
(+-)-3-Methyl-2-oxopentanoic acid | Solute | SaturatedmM |
D2O | Solvent | 100% |
sodium phosphate | Buffer | 50mM |
sodium azide | Cytocide | 500uM |
DSS | Reference | 500uM |
Spin System Matrix
10 | 11 | 12 | 16 | 17 | 18 | 13 | 14 | 15 | |
---|---|---|---|---|---|---|---|---|---|
10 | 0.882 | -12.5 | -12.5 | 7.48 | 7.48 | 0 | 0 | 0 | 0 |
11 | 0 | 0.882 | -12.5 | 7.48 | 7.48 | 0 | 0 | 0 | 0 |
12 | 0 | 0 | 0.882 | 7.48 | 7.48 | 0 | 0 | 0 | 0 |
16 | 0 | 0 | 0 | 1.447 | -13.609 | 6.785 | 0 | 0 | 0 |
17 | 0 | 0 | 0 | 0 | 1.689 | 6.761 | 0 | 0 | 0 |
18 | 0 | 0 | 0 | 0 | 0 | 2.928 | 7.052 | 7.052 | 7.052 |
13 | 0 | 0 | 0 | 0 | 0 | 0 | 1.087 | -12.5 | -12.5 |
14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.087 | -12.5 |
15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.087 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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PPM | Amplitude | Peak Type |
---|---|---|
0.86718 | 0.49372 | standard |
0.882143 | 0.996564 | standard |
0.897098 | 0.512504 | standard |
1.07991 | 1.0001 | standard |
1.09404 | 1.00006 | standard |
1.4041 | 0.0216062 | standard |
1.4188 | 0.0706919 | standard |
1.43306 | 0.114852 | standard |
1.44669 | 0.135684 | standard |
1.46066 | 0.134523 | standard |
1.47498 | 0.0873464 | standard |
1.48965 | 0.0251458 | standard |
1.64691 | 0.0257705 | standard |
1.66167 | 0.0868109 | standard |
1.67596 | 0.13326 | standard |
1.68989 | 0.136334 | standard |
1.7036 | 0.113263 | standard |
1.71785 | 0.0706125 | standard |
1.73255 | 0.0207533 | standard |
2.89349 | 0.0240502 | standard |
2.90736 | 0.105612 | standard |
2.92124 | 0.20389 | standard |
2.9351 | 0.20389 | standard |
2.94898 | 0.10558 | standard |
2.96285 | 0.0241502 | standard |
0.689883 | 0.143997 | standard |
0.726483 | 0.132818 | standard |
0.870799 | 0.455345 | standard |
1.00088 | 1.0 | standard |
1.16987 | 0.872418 | standard |
1.3221 | 0.109806 | standard |
1.40393 | 0.155416 | standard |
1.44089 | 0.177461 | standard |
1.5365 | 0.160085 | standard |
1.58682 | 0.173793 | standard |
1.70362 | 0.124225 | standard |
1.79318 | 0.078423 | standard |
1.87139 | 0.0555411 | standard |
2.00827 | 0.0264312 | standard |
2.12699 | 0.0101581 | standard |
2.34024 | 0.00533013 | standard |
2.53078 | 0.0286921 | standard |
2.69702 | 0.0827511 | standard |
2.86831 | 0.121101 | standard |
3.03842 | 0.0979203 | standard |
3.20505 | 0.0438621 | standard |
3.37218 | 0.0100581 | standard |
0.753226 | 0.222417 | standard |
0.872071 | 0.683195 | standard |
1.02523 | 1.00001 | standard |
1.1435 | 0.975758 | standard |
1.30191 | 0.089731 | standard |
1.40507 | 0.181963 | standard |
1.51277 | 0.239143 | standard |
1.63574 | 0.190059 | standard |
1.74559 | 0.102757 | standard |
1.84134 | 0.0341581 | standard |
1.87896 | 0.039859 | standard |
1.96909 | 0.0177343 | standard |
2.10388 | 0.00686712 | standard |
2.65357 | 0.0301571 | standard |
2.76671 | 0.104377 | standard |
2.88122 | 0.168043 | standard |
2.99559 | 0.149228 | standard |
3.10963 | 0.0705244 | standard |
3.22231 | 0.0156231 | standard |
0.785709 | 0.277191 | standard |
0.875691 | 0.829682 | standard |
0.966841 | 0.531186 | standard |
1.04201 | 0.934803 | standard |
1.12983 | 1.0 | standard |
1.25362 | 0.056042 | standard |
1.33901 | 0.089993 | standard |
1.42245 | 0.151035 | standard |
1.50868 | 0.170322 | standard |
1.52543 | 0.15662 | standard |
1.53898 | 0.165295 | standard |
1.62642 | 0.151944 | standard |
1.72221 | 0.105735 | standard |
1.81148 | 0.0503681 | standard |
1.81843 | 0.0502581 | standard |
1.89326 | 0.025238 | standard |
1.99091 | 0.00904412 | standard |
2.71896 | 0.0292591 | standard |
2.80456 | 0.109446 | standard |
2.89077 | 0.186262 | standard |
2.97687 | 0.172648 | standard |
3.06285 | 0.0840992 | standard |
3.14836 | 0.018394 | standard |
0.796537 | 0.297458 | standard |
0.877018 | 0.869666 | standard |
0.958438 | 0.522397 | standard |
1.04711 | 0.93966 | standard |
1.12521 | 1.00002 | standard |
1.20243 | 0.046687 | standard |
1.27617 | 0.0530916 | standard |
1.35195 | 0.0900882 | standard |
1.42655 | 0.145587 | standard |
1.50354 | 0.161976 | standard |
1.55599 | 0.140091 | standard |
1.57995 | 0.136271 | standard |
1.64103 | 0.141494 | standard |
1.71628 | 0.108426 | standard |
1.79412 | 0.0564711 | standard |
1.86861 | 0.0285281 | standard |
1.95431 | 0.0100091 | standard |
2.7413 | 0.028728 | standard |
2.81756 | 0.109161 | standard |
2.89427 | 0.189976 | standard |
2.97093 | 0.178905 | standard |
3.04743 | 0.0881109 | standard |
3.12372 | 0.0192104 | standard |
0.805196 | 0.315187 | standard |
0.878012 | 0.898899 | standard |
0.951585 | 0.519256 | standard |
1.05117 | 0.94384 | standard |
1.1215 | 1.0 | standard |
1.22767 | 0.0334814 | standard |
1.29408 | 0.052891 | standard |
1.36238 | 0.0908989 | standard |
1.4298 | 0.143105 | standard |
1.4992 | 0.187176 | standard |
1.56914 | 0.194222 | standard |
1.64422 | 0.161817 | standard |
1.71177 | 0.111606 | standard |
1.78103 | 0.0613353 | standard |
1.84917 | 0.0322064 | standard |
1.92555 | 0.0107664 | standard |
2.75937 | 0.02811 | standard |
2.8281 | 0.108487 | standard |
2.89721 | 0.193425 | standard |
2.96627 | 0.183612 | standard |
3.0352 | 0.091132 | standard |
3.10398 | 0.0197034 | standard |
0.844052 | 0.42197 | standard |
0.881244 | 0.983924 | standard |
0.918479 | 0.527049 | standard |
1.06922 | 0.991534 | standard |
1.10444 | 1.0 | standard |
1.33807 | 0.0224494 | standard |
1.37353 | 0.0621371 | standard |
1.40862 | 0.100096 | standard |
1.44278 | 0.136537 | standard |
1.47828 | 0.144001 | standard |
1.51422 | 0.0888113 | standard |
1.55073 | 0.0272717 | standard |
1.58761 | 0.0346318 | standard |
1.624 | 0.100148 | standard |
1.66032 | 0.143551 | standard |
1.69524 | 0.128419 | standard |
1.72933 | 0.0912287 | standard |
1.7646 | 0.0527881 | standard |
1.80164 | 0.0156944 | standard |
2.84238 | 0.024554 | standard |
2.87699 | 0.104471 | standard |
2.91163 | 0.201396 | standard |
2.94626 | 0.201978 | standard |
2.9809 | 0.104907 | standard |
3.01547 | 0.0237633 | standard |
0.856951 | 0.461373 | standard |
0.881841 | 0.992339 | standard |
0.906715 | 0.523908 | standard |
1.0752 | 0.999155 | standard |
1.09868 | 1.0 | standard |
1.37486 | 0.022295 | standard |
1.399 | 0.0676085 | standard |
1.42276 | 0.108083 | standard |
1.44541 | 0.136882 | standard |
1.4688 | 0.14024 | standard |
1.49271 | 0.0878673 | standard |
1.5172 | 0.0251567 | standard |
1.62004 | 0.0293445 | standard |
1.64456 | 0.0929419 | standard |
1.66849 | 0.139669 | standard |
1.69179 | 0.133158 | standard |
1.71452 | 0.103342 | standard |
1.73815 | 0.0623395 | standard |
1.76269 | 0.018341 | standard |
2.8707 | 0.0241597 | standard |
2.89377 | 0.105321 | standard |
2.91687 | 0.203478 | standard |
2.93998 | 0.203965 | standard |
2.96308 | 0.105303 | standard |
2.98617 | 0.0241502 | standard |
0.863388 | 0.481607 | standard |
0.882032 | 0.996641 | standard |
0.900688 | 0.518108 | standard |
1.07815 | 1.00001 | standard |
1.0958 | 0.999675 | standard |
1.39319 | 0.022307 | standard |
1.41149 | 0.0695688 | standard |
1.42923 | 0.112527 | standard |
1.44632 | 0.136886 | standard |
1.46377 | 0.137185 | standard |
1.48171 | 0.0872536 | standard |
1.50005 | 0.0253867 | standard |
1.6368 | 0.0269716 | standard |
1.65514 | 0.0889035 | standard |
1.67305 | 0.135609 | standard |
1.6905 | 0.135636 | standard |
1.70764 | 0.108966 | standard |
1.72531 | 0.0677356 | standard |
1.74375 | 0.0198811 | standard |
2.88494 | 0.0241443 | standard |
2.90225 | 0.105543 | standard |
2.91958 | 0.204291 | standard |
2.93691 | 0.204159 | standard |
2.95424 | 0.10537 | standard |
2.97157 | 0.0241522 | standard |
0.86718 | 0.494662 | standard |
0.882143 | 0.997783 | standard |
0.89708 | 0.512777 | standard |
1.07991 | 1.00003 | standard |
1.09404 | 1.0001 | standard |
1.4041 | 0.0218221 | standard |
1.4188 | 0.0712742 | standard |
1.43305 | 0.115725 | standard |
1.44669 | 0.136146 | standard |
1.46066 | 0.134536 | standard |
1.47498 | 0.0878661 | standard |
1.48965 | 0.0253278 | standard |
1.64691 | 0.0257865 | standard |
1.66167 | 0.0870405 | standard |
1.67601 | 0.133669 | standard |
1.68989 | 0.136032 | standard |
1.7036 | 0.113329 | standard |
1.71783 | 0.0700385 | standard |
1.73255 | 0.0206892 | standard |
2.89349 | 0.0241402 | standard |
2.90736 | 0.105691 | standard |
2.92124 | 0.205055 | standard |
2.9351 | 0.204558 | standard |
2.94897 | 0.105823 | standard |
2.96285 | 0.0241642 | standard |
0.869744 | 0.498853 | standard |
0.88218 | 0.997798 | standard |
0.894644 | 0.512453 | standard |
1.0811 | 1.0 | standard |
1.09285 | 1.00015 | standard |
1.41144 | 0.0214163 | standard |
1.42365 | 0.0722441 | standard |
1.43553 | 0.116971 | standard |
1.44688 | 0.136339 | standard |
1.45851 | 0.13275 | standard |
1.47045 | 0.0865204 | standard |
1.48271 | 0.0250546 | standard |
1.65385 | 0.0253468 | standard |
1.66604 | 0.0856666 | standard |
1.678 | 0.132592 | standard |
1.68962 | 0.136155 | standard |
1.70105 | 0.113985 | standard |
1.71282 | 0.0724883 | standard |
1.72512 | 0.0211714 | standard |
2.89924 | 0.0239302 | standard |
2.91077 | 0.105911 | standard |
2.92236 | 0.204392 | standard |
2.93391 | 0.205574 | standard |
2.94544 | 0.10554 | standard |
2.957 | 0.024027 | standard |
0.871551 | 0.50216 | standard |
0.88223 | 0.996506 | standard |
0.892884 | 0.509895 | standard |
1.08195 | 0.9986 | standard |
1.09203 | 1.00001 | standard |
1.41659 | 0.0215073 | standard |
1.42705 | 0.0734311 | standard |
1.43724 | 0.117462 | standard |
1.44703 | 0.134019 | standard |
1.45696 | 0.132075 | standard |
1.46721 | 0.0858113 | standard |
1.47765 | 0.0250348 | standard |
1.6587 | 0.0249786 | standard |
1.66921 | 0.0854103 | standard |
1.67948 | 0.13185 | standard |
1.68934 | 0.135226 | standard |
1.69918 | 0.117497 | standard |
1.70929 | 0.0735485 | standard |
1.71986 | 0.0212663 | standard |
2.9033 | 0.024064 | standard |
2.91325 | 0.105685 | standard |
2.92313 | 0.204319 | standard |
2.93304 | 0.204506 | standard |
2.94294 | 0.105564 | standard |
2.95284 | 0.0241351 | standard |
0.872268 | 0.503788 | standard |
0.88223 | 0.996827 | standard |
0.89219 | 0.508552 | standard |
1.08232 | 1.00001 | standard |
1.09171 | 0.998695 | standard |
1.41867 | 0.0216054 | standard |
1.42842 | 0.0736012 | standard |
1.43793 | 0.117537 | standard |
1.4471 | 0.135699 | standard |
1.45636 | 0.130782 | standard |
1.46588 | 0.0854412 | standard |
1.47567 | 0.0249267 | standard |
1.66069 | 0.0248406 | standard |
1.67051 | 0.0845184 | standard |
1.68006 | 0.129687 | standard |
1.68932 | 0.136614 | standard |
1.69848 | 0.11758 | standard |
1.70789 | 0.072944 | standard |
1.71778 | 0.0215332 | standard |
2.90499 | 0.0241433 | standard |
2.9142 | 0.106145 | standard |
2.92345 | 0.205196 | standard |
2.93268 | 0.203827 | standard |
2.94193 | 0.105872 | standard |
2.95116 | 0.0240202 | standard |
0.872914 | 0.50445 | standard |
0.882255 | 0.997114 | standard |
0.891572 | 0.509302 | standard |
1.08261 | 1.00001 | standard |
1.09141 | 0.998577 | standard |
1.42046 | 0.0217073 | standard |
1.42962 | 0.0733309 | standard |
1.43858 | 0.117271 | standard |
1.44713 | 0.136409 | standard |
1.4558 | 0.131207 | standard |
1.46478 | 0.0857882 | standard |
1.47396 | 0.0246875 | standard |
1.66247 | 0.0247787 | standard |
1.67161 | 0.0844237 | standard |
1.68058 | 0.130305 | standard |
1.68923 | 0.136078 | standard |
1.69782 | 0.11766 | standard |
1.70669 | 0.073905 | standard |
1.7159 | 0.0216624 | standard |
2.90637 | 0.024103 | standard |
2.91509 | 0.105897 | standard |
2.92374 | 0.204401 | standard |
2.9324 | 0.205065 | standard |
2.94108 | 0.106302 | standard |
2.94977 | 0.024094 | standard |
0.873929 | 0.506749 | standard |
0.882255 | 0.998163 | standard |
0.890581 | 0.508356 | standard |
1.08311 | 0.999726 | standard |
1.09094 | 1.00001 | standard |
1.42343 | 0.0218663 | standard |
1.43159 | 0.0747821 | standard |
1.43952 | 0.119199 | standard |
1.44719 | 0.136562 | standard |
1.45491 | 0.13035 | standard |
1.46284 | 0.0844975 | standard |
1.47101 | 0.0246186 | standard |
1.66535 | 0.0245956 | standard |
1.67351 | 0.0838362 | standard |
1.68144 | 0.129737 | standard |
1.68917 | 0.13726 | standard |
1.69677 | 0.118245 | standard |
1.70465 | 0.0741755 | standard |
1.71283 | 0.0217764 | standard |
2.90881 | 0.0241111 | standard |
2.91649 | 0.106063 | standard |
2.9242 | 0.204442 | standard |
2.93191 | 0.205227 | standard |
2.93962 | 0.105753 | standard |
2.94729 | 0.0241493 | standard |
0.874424 | 0.507035 | standard |
0.882255 | 0.99777 | standard |
0.890085 | 0.50827 | standard |
1.08331 | 1.00001 | standard |
1.09072 | 0.997902 | standard |
1.42472 | 0.0219243 | standard |
1.43249 | 0.0747688 | standard |
1.44 | 0.120645 | standard |
1.4472 | 0.135119 | standard |
1.45452 | 0.12847 | standard |
1.46204 | 0.084782 | standard |
1.46976 | 0.0244545 | standard |
1.66653 | 0.0244925 | standard |
1.67428 | 0.0833603 | standard |
1.68182 | 0.127543 | standard |
1.68911 | 0.138618 | standard |
1.69634 | 0.118029 | standard |
1.70386 | 0.075607 | standard |
1.71154 | 0.0218716 | standard |
2.90984 | 0.0238556 | standard |
2.91709 | 0.105699 | standard |
2.9244 | 0.204291 | standard |
2.9317 | 0.204735 | standard |
2.93899 | 0.10555 | standard |
2.9463 | 0.0241111 | standard |
0.874821 | 0.507089 | standard |
0.882255 | 0.996978 | standard |
0.889713 | 0.508987 | standard |
1.08351 | 1.00001 | standard |
1.09054 | 0.999451 | standard |
1.42591 | 0.0220215 | standard |
1.43319 | 0.0754903 | standard |
1.44036 | 0.120826 | standard |
1.44723 | 0.136649 | standard |
1.45415 | 0.129884 | standard |
1.46128 | 0.0825344 | standard |
1.46863 | 0.0243076 | standard |
1.66762 | 0.0244296 | standard |
1.67498 | 0.0823103 | standard |
1.68215 | 0.125943 | standard |
1.6891 | 0.137357 | standard |
1.69597 | 0.120445 | standard |
1.70306 | 0.0754108 | standard |
1.71045 | 0.0218324 | standard |
2.91073 | 0.0241373 | standard |
2.91765 | 0.105426 | standard |
2.92457 | 0.20362 | standard |
2.9315 | 0.204525 | standard |
2.93844 | 0.104831 | standard |
2.94541 | 0.0240359 | standard |
0.87549 | 0.50839 | standard |
0.882255 | 0.997657 | standard |
0.88907 | 0.508691 | standard |
1.0838 | 1.00001 | standard |
1.09022 | 0.997782 | standard |
1.42779 | 0.0220943 | standard |
1.43449 | 0.0769144 | standard |
1.44102 | 0.122777 | standard |
1.44722 | 0.135861 | standard |
1.45357 | 0.127378 | standard |
1.46005 | 0.0823039 | standard |
1.46675 | 0.0243135 | standard |
1.66951 | 0.0242884 | standard |
1.67628 | 0.0809189 | standard |
1.68275 | 0.129911 | standard |
1.689 | 0.135933 | standard |
1.69528 | 0.119542 | standard |
1.70176 | 0.0759138 | standard |
1.70847 | 0.0221154 | standard |
2.91232 | 0.0241513 | standard |
2.9186 | 0.106022 | standard |
2.92489 | 0.204847 | standard |
2.93119 | 0.203669 | standard |
2.93751 | 0.105084 | standard |
2.94383 | 0.0241112 | standard |
0.87653 | 0.508351 | standard |
0.882255 | 0.997604 | standard |
0.888028 | 0.507881 | standard |
1.0843 | 0.999927 | standard |
1.08975 | 1.00001 | standard |
1.43086 | 0.0223766 | standard |
1.43653 | 0.0770667 | standard |
1.442 | 0.120989 | standard |
1.44728 | 0.136543 | standard |
1.45262 | 0.129429 | standard |
1.45815 | 0.0827307 | standard |
1.46377 | 0.0240275 | standard |
1.67248 | 0.0240344 | standard |
1.67818 | 0.0815271 | standard |
1.68362 | 0.125034 | standard |
1.68893 | 0.136393 | standard |
1.69423 | 0.122428 | standard |
1.69973 | 0.0764099 | standard |
1.70539 | 0.0222845 | standard |
2.9147 | 0.0240712 | standard |
2.92005 | 0.1051 | standard |
2.92536 | 0.204158 | standard |
2.93071 | 0.205654 | standard |
2.93604 | 0.104554 | standard |
2.94135 | 0.0241575 | standard |