Alpha-naphthoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01899 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) | |
| pKa | 3.69for1-Naphthalenecarboxylicacid | |
| pKa | 4.16for2-Naphthalenecarboxylicacid | |
| Note 1 | qm | |
| Note 2 | 2D HSQC- mainly for shifts |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Naphthoic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 19 | 17 | 20 | 16 | 18 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.568 | 7.53 | 0 | 8.303 | 0 | 0 | 0 |
| 15 | 0 | 7.602 | 9.446 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 8.213 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.96 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.618 | 7.901 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.536 | 8.226 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.946 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.635247 | 2.125e-06 | standard |
| 7.51433 | 0.222958 | standard |
| 7.53427 | 0.541342 | standard |
| 7.54728 | 0.282969 | standard |
| 7.55436 | 0.45315 | standard |
| 7.56522 | 0.514113 | standard |
| 7.58451 | 0.812197 | standard |
| 7.60823 | 1.00008 | standard |
| 7.62819 | 0.537264 | standard |
| 7.93641 | 0.602106 | standard |
| 7.95161 | 0.704226 | standard |
| 7.95594 | 0.72476 | standard |
| 7.96986 | 0.515428 | standard |
| 8.20247 | 0.496297 | standard |
| 8.22464 | 0.464172 | standard |
| -0.999657 | 0.000110125 | standard |
| 7.46525 | 0.391785 | standard |
| 7.61908 | 1.0 | standard |
| 7.87372 | 0.525888 | standard |
| 8.02035 | 0.308304 | standard |
| 8.10471 | 0.358842 | standard |
| 8.27803 | 0.131216 | standard |
| 8.35074 | 0.122138 | standard |
| -0.995987 | 5.3125e-05 | standard |
| 7.50135 | 0.483541 | standard |
| 7.60502 | 1.0 | standard |
| 7.78924 | 0.154371 | standard |
| 7.90189 | 0.489755 | standard |
| 8.00091 | 0.294641 | standard |
| 8.0267 | 0.303576 | standard |
| 8.14485 | 0.24847 | standard |
| 8.24024 | 0.129195 | standard |
| 8.29926 | 0.145391 | standard |
| -0.995491 | 3.1125e-05 | standard |
| 7.41744 | 0.08116 | standard |
| 7.52168 | 0.485347 | standard |
| 7.59633 | 1.0 | standard |
| 7.91508 | 0.503726 | standard |
| 8.00148 | 0.329254 | standard |
| 8.10778 | 0.092534 | standard |
| 8.1616 | 0.225467 | standard |
| 8.21212 | 0.141753 | standard |
| 8.27534 | 0.15892 | standard |
| -0.997872 | 2.5125e-05 | standard |
| 7.43113 | 0.084677 | standard |
| 7.53119 | 0.472295 | standard |
| 7.59315 | 1.0 | standard |
| 7.91825 | 0.506758 | standard |
| 7.99488 | 0.343542 | standard |
| 8.16716 | 0.224488 | standard |
| 8.21609 | 0.146203 | standard |
| 8.26777 | 0.165733 | standard |
| -0.957503 | 2.0125e-05 | standard |
| 7.44212 | 0.0892821 | standard |
| 7.53969 | 0.472404 | standard |
| 7.59116 | 1.0 | standard |
| 7.92065 | 0.511671 | standard |
| 7.98958 | 0.361059 | standard |
| 8.17162 | 0.228566 | standard |
| 8.21634 | 0.153743 | standard |
| 8.2617 | 0.174842 | standard |
| -0.893825 | 7.125e-06 | standard |
| 7.49115 | 0.153342 | standard |
| 7.52995 | 0.46808 | standard |
| 7.56855 | 0.797153 | standard |
| 7.58271 | 0.702313 | standard |
| 7.60247 | 1.00002 | standard |
| 7.64242 | 0.345746 | standard |
| 7.9285 | 0.564018 | standard |
| 7.94026 | 0.499953 | standard |
| 7.96676 | 0.58249 | standard |
| 8.19203 | 0.338169 | standard |
| 8.23641 | 0.295317 | standard |
| -0.989639 | 4.125e-06 | standard |
| 7.50674 | 0.183814 | standard |
| 7.5335 | 0.516078 | standard |
| 7.56153 | 0.673291 | standard |
| 7.58406 | 0.682661 | standard |
| 7.60711 | 1.00001 | standard |
| 7.63291 | 0.486114 | standard |
| 7.93353 | 0.558113 | standard |
| 7.94774 | 0.531013 | standard |
| 7.95987 | 0.584486 | standard |
| 7.97294 | 0.43203 | standard |
| 8.19895 | 0.396243 | standard |
| 8.22847 | 0.363873 | standard |
| -0.63485 | 2.125e-06 | standard |
| 7.51433 | 0.222942 | standard |
| 7.53427 | 0.541475 | standard |
| 7.54711 | 0.281696 | standard |
| 7.55436 | 0.452642 | standard |
| 7.56522 | 0.51404 | standard |
| 7.58451 | 0.812261 | standard |
| 7.60823 | 1.00008 | standard |
| 7.62818 | 0.537206 | standard |
| 7.93642 | 0.602076 | standard |
| 7.95161 | 0.70427 | standard |
| 7.95594 | 0.724777 | standard |
| 7.96986 | 0.515407 | standard |
| 8.20247 | 0.496258 | standard |
| 8.22464 | 0.464128 | standard |
| -0.970893 | 2.125e-06 | standard |
| 7.51877 | 0.245669 | standard |
| 7.53481 | 0.566983 | standard |
| 7.55093 | 0.559423 | standard |
| 7.56631 | 0.527786 | standard |
| 7.58211 | 0.545858 | standard |
| 7.58727 | 0.53879 | standard |
| 7.60631 | 0.657855 | standard |
| 7.61033 | 0.819107 | standard |
| 7.62106 | 0.366545 | standard |
| 7.62622 | 0.52536 | standard |
| 7.93832 | 0.618095 | standard |
| 7.95353 | 1.00001 | standard |
| 7.96804 | 0.561188 | standard |
| 8.20448 | 0.551375 | standard |
| 8.22246 | 0.524058 | standard |
| -0.45195 | 1.125e-06 | standard |
| 7.52173 | 0.224859 | standard |
| 7.53506 | 0.503221 | standard |
| 7.54854 | 0.353933 | standard |
| 7.55385 | 0.24602 | standard |
| 7.56691 | 0.472226 | standard |
| 7.58 | 0.40553 | standard |
| 7.58968 | 0.397171 | standard |
| 7.60478 | 0.482199 | standard |
| 7.61164 | 0.666123 | standard |
| 7.61693 | 0.336302 | standard |
| 7.62473 | 0.460991 | standard |
| 7.93959 | 0.540192 | standard |
| 7.95334 | 1.0 | standard |
| 7.96681 | 0.500816 | standard |
| 8.20585 | 0.501761 | standard |
| 8.22105 | 0.47852 | standard |
| -0.52148 | 1.125e-06 | standard |
| 7.52381 | 0.285417 | standard |
| 7.53526 | 0.623519 | standard |
| 7.54678 | 0.401322 | standard |
| 7.55631 | 0.268537 | standard |
| 7.56729 | 0.586006 | standard |
| 7.57855 | 0.466601 | standard |
| 7.59134 | 0.456345 | standard |
| 7.60422 | 0.55242 | standard |
| 7.61257 | 0.839798 | standard |
| 7.62372 | 0.57409 | standard |
| 7.94052 | 0.66288 | standard |
| 7.95342 | 1.00003 | standard |
| 7.96587 | 0.626318 | standard |
| 8.20685 | 0.628068 | standard |
| 8.21998 | 0.603036 | standard |
| -0.540623 | 1.125e-06 | standard |
| 7.5246 | 0.322289 | standard |
| 7.53526 | 0.697221 | standard |
| 7.54608 | 0.438798 | standard |
| 7.55712 | 0.297116 | standard |
| 7.56747 | 0.661412 | standard |
| 7.578 | 0.508579 | standard |
| 7.59198 | 0.49911 | standard |
| 7.60411 | 0.602864 | standard |
| 7.61301 | 1.00013 | standard |
| 7.62328 | 0.644539 | standard |
| 7.94087 | 0.738899 | standard |
| 7.95228 | 0.95042 | standard |
| 7.95427 | 0.966382 | standard |
| 7.9655 | 0.700929 | standard |
| 8.20722 | 0.704301 | standard |
| 8.21953 | 0.681493 | standard |
| -0.695353 | 1.125e-06 | standard |
| 7.52539 | 0.305845 | standard |
| 7.53536 | 0.655905 | standard |
| 7.54538 | 0.406622 | standard |
| 7.55792 | 0.279737 | standard |
| 7.56758 | 0.622606 | standard |
| 7.57746 | 0.469501 | standard |
| 7.59258 | 0.463426 | standard |
| 7.60394 | 0.552884 | standard |
| 7.61316 | 1.00007 | standard |
| 7.62293 | 0.608328 | standard |
| 7.94121 | 0.692412 | standard |
| 7.95166 | 0.806186 | standard |
| 7.95485 | 0.827596 | standard |
| 7.96521 | 0.658668 | standard |
| 8.20759 | 0.653241 | standard |
| 8.21916 | 0.65357 | standard |
| -0.827767 | 1.125e-06 | standard |
| 7.52658 | 0.336039 | standard |
| 7.53541 | 0.713277 | standard |
| 7.54439 | 0.429967 | standard |
| 7.55916 | 0.306595 | standard |
| 7.56773 | 0.673644 | standard |
| 7.57652 | 0.490687 | standard |
| 7.59362 | 0.484462 | standard |
| 7.60363 | 0.586728 | standard |
| 7.61334 | 1.0 | standard |
| 7.62229 | 0.663899 | standard |
| 7.94176 | 0.746453 | standard |
| 7.95092 | 0.792686 | standard |
| 7.95553 | 0.819528 | standard |
| 7.96467 | 0.714488 | standard |
| 8.20824 | 0.710459 | standard |
| 8.21854 | 0.70801 | standard |
| -0.84443 | 1.125e-06 | standard |
| 7.52707 | 0.369215 | standard |
| 7.53546 | 0.774185 | standard |
| 7.54389 | 0.466104 | standard |
| 7.55966 | 0.337026 | standard |
| 7.5678 | 0.742504 | standard |
| 7.57612 | 0.527722 | standard |
| 7.59401 | 0.520737 | standard |
| 7.60359 | 0.632763 | standard |
| 7.61362 | 1.00006 | standard |
| 7.62205 | 0.728296 | standard |
| 7.942 | 0.813178 | standard |
| 7.95065 | 0.844767 | standard |
| 7.95577 | 0.872898 | standard |
| 7.96437 | 0.780756 | standard |
| 8.20846 | 0.775416 | standard |
| 8.21829 | 0.77634 | standard |
| -0.889164 | 1.125e-06 | standard |
| 7.52746 | 0.397632 | standard |
| 7.53551 | 0.813138 | standard |
| 7.54349 | 0.48624 | standard |
| 7.56015 | 0.357909 | standard |
| 7.56782 | 0.776444 | standard |
| 7.57578 | 0.549504 | standard |
| 7.59441 | 0.540757 | standard |
| 7.60355 | 0.657659 | standard |
| 7.61388 | 1.00068 | standard |
| 7.62185 | 0.769473 | standard |
| 7.9422 | 0.846266 | standard |
| 7.95039 | 0.882984 | standard |
| 7.95596 | 0.905161 | standard |
| 7.96417 | 0.821785 | standard |
| 8.20871 | 0.819692 | standard |
| 8.21802 | 0.819684 | standard |
| 7.52826 | 0.422688 | standard |
| 7.53551 | 0.863939 | standard |
| 7.5428 | 0.499036 | standard |
| 7.56089 | 0.389002 | standard |
| 7.56795 | 0.821096 | standard |
| 7.57518 | 0.556643 | standard |
| 7.59515 | 0.557946 | standard |
| 7.60333 | 0.694688 | standard |
| 7.61054 | 0.498697 | standard |
| 7.61422 | 1.0001 | standard |
| 7.62146 | 0.81492 | standard |
| 7.94255 | 0.883022 | standard |
| 7.95003 | 0.915953 | standard |
| 7.95634 | 0.916175 | standard |
| 7.9638 | 0.881868 | standard |
| 8.20911 | 0.863907 | standard |
| 8.21762 | 0.863898 | standard |
| 7.52944 | 0.44683 | standard |
| 7.53557 | 0.907021 | standard |
| 7.54181 | 0.512607 | standard |
| 7.56208 | 0.41484 | standard |
| 7.56808 | 0.860567 | standard |
| 7.57419 | 0.562687 | standard |
| 7.59619 | 0.563823 | standard |
| 7.60316 | 0.709713 | standard |
| 7.60918 | 0.454951 | standard |
| 7.61478 | 1.00158 | standard |
| 7.62087 | 0.860355 | standard |
| 7.94314 | 0.920562 | standard |
| 7.94948 | 0.938396 | standard |
| 7.95692 | 0.938475 | standard |
| 7.96323 | 0.919448 | standard |
| 8.20975 | 0.905112 | standard |
| 8.21696 | 0.903875 | standard |