(3-Fluoropyrid-2-yl)methanol
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 600.01(MHz) | ||||||
| RMSD of the fit | 0.13325 | ||||||
| Temperature | 298 K | ||||||
| pH | 7.4 | ||||||
| InChI | InChI=1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2 | ||||||
| Note 1 | 10?11?12 | ||||||
| Note 2 | 13,14 missing (saturated?) | ||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (3-Fluoropyrid-2-yl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|
| 10 | 7.471 | 9.669 | 5.557 | 0 | 0 |
| 11 | 0 | 7.662 | 0 | 0 | 0 |
| 12 | 0 | 0 | 8.343 | 0 | 0 |
| 13 | 0 | 0 | 0 | 4.347 | 11.89 |
| 14 | 0 | 0 | 0 | 0 | 4.342 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.32434 | 0.0153523 | standard |
| 4.34435 | 1.0 | standard |
| 4.36437 | 0.0153523 | standard |
| 7.45423 | 0.0741987 | standard |
| 7.46178 | 0.102709 | standard |
| 7.46302 | 0.104114 | standard |
| 7.47035 | 0.152385 | standard |
| 7.47769 | 0.115031 | standard |
| 7.47902 | 0.114097 | standard |
| 7.48649 | 0.0819372 | standard |
| 7.64735 | 0.150018 | standard |
| 7.66251 | 0.227241 | standard |
| 7.67802 | 0.136214 | standard |
| 8.33855 | 0.299454 | standard |
| 8.3478 | 0.299714 | standard |
| -0.983688 | 0.00254013 | standard |
| 4.34435 | 1.0 | standard |
| 7.04416 | 0.00474012 | standard |
| 7.17677 | 0.0288643 | standard |
| 7.28637 | 0.0510101 | standard |
| 7.41601 | 0.0996021 | standard |
| 7.52248 | 0.229246 | standard |
| 7.6401 | 0.151489 | standard |
| 7.69769 | 0.18479 | standard |
| 7.82406 | 0.0146271 | standard |
| 7.94154 | 0.041156 | standard |
| 8.02888 | 0.0169901 | standard |
| 8.29266 | 0.202017 | standard |
| 8.40142 | 0.178586 | standard |
| 8.66208 | 0.00853313 | standard |
| -0.903446 | 0.00319712 | standard |
| 4.34435 | 1.0 | standard |
| 7.19899 | 0.00539312 | standard |
| 7.28235 | 0.035355 | standard |
| 7.35848 | 0.0589322 | standard |
| 7.44038 | 0.0983471 | standard |
| 7.53195 | 0.208778 | standard |
| 7.58914 | 0.128923 | standard |
| 7.68756 | 0.166458 | standard |
| 7.76266 | 0.0107811 | standard |
| 7.84403 | 0.054682 | standard |
| 8.09275 | 0.00882513 | standard |
| 8.30489 | 0.237626 | standard |
| 8.3862 | 0.216123 | standard |
| 8.59751 | 0.00688913 | standard |
| -0.701205 | 0.00269913 | standard |
| 4.3444 | 1.00002 | standard |
| 7.27457 | 0.00506713 | standard |
| 7.33313 | 0.039826 | standard |
| 7.39214 | 0.063026 | standard |
| 7.45216 | 0.104356 | standard |
| 7.51376 | 0.128383 | standard |
| 7.56742 | 0.203238 | standard |
| 7.67653 | 0.172042 | standard |
| 7.73152 | 0.00947712 | standard |
| 7.7947 | 0.0675309 | standard |
| 8.3126 | 0.253035 | standard |
| 8.37644 | 0.233738 | standard |
| -0.985275 | 0.00156713 | standard |
| 4.3444 | 1.00002 | standard |
| 7.29907 | 0.00405712 | standard |
| 7.34971 | 0.040902 | standard |
| 7.40281 | 0.0642962 | standard |
| 7.45571 | 0.10627 | standard |
| 7.51066 | 0.120851 | standard |
| 7.57358 | 0.173944 | standard |
| 7.67349 | 0.174716 | standard |
| 7.72368 | 0.00951313 | standard |
| 7.77853 | 0.0722051 | standard |
| 8.31541 | 0.256975 | standard |
| 8.37304 | 0.239119 | standard |
| 4.3444 | 1.00002 | standard |
| 7.3186 | 0.00328812 | standard |
| 7.36276 | 0.0420106 | standard |
| 7.41128 | 0.065261 | standard |
| 7.45836 | 0.108262 | standard |
| 7.50822 | 0.115918 | standard |
| 7.55459 | 0.0940155 | standard |
| 7.58159 | 0.156107 | standard |
| 7.67127 | 0.176233 | standard |
| 7.71585 | 0.00906312 | standard |
| 7.76585 | 0.0761228 | standard |
| 8.31778 | 0.258951 | standard |
| 8.37019 | 0.242529 | standard |
| 4.34435 | 1.0 | standard |
| 7.40291 | 0.00415713 | standard |
| 7.41921 | 0.0541462 | standard |
| 7.44518 | 0.0786504 | standard |
| 7.46745 | 0.12425 | standard |
| 7.49002 | 0.104869 | standard |
| 7.49348 | 0.105677 | standard |
| 7.51579 | 0.0757424 | standard |
| 7.6195 | 0.135942 | standard |
| 7.66436 | 0.193454 | standard |
| 7.7113 | 0.101838 | standard |
| 8.32969 | 0.26883 | standard |
| 8.35701 | 0.260049 | standard |
| 4.30627 | 0.009241 | standard |
| 4.3444 | 1.00022 | standard |
| 7.43697 | 0.0614008 | standard |
| 7.45218 | 0.0848073 | standard |
| 7.45454 | 0.086353 | standard |
| 7.46925 | 0.132709 | standard |
| 7.484 | 0.105155 | standard |
| 7.48674 | 0.105031 | standard |
| 7.50159 | 0.0756924 | standard |
| 7.63307 | 0.138177 | standard |
| 7.66315 | 0.203367 | standard |
| 7.69431 | 0.113961 | standard |
| 8.33404 | 0.273165 | standard |
| 8.35241 | 0.270645 | standard |
| 4.31484 | 0.0107158 | standard |
| 4.34435 | 1.0 | standard |
| 4.37387 | 0.0107158 | standard |
| 7.44565 | 0.0666538 | standard |
| 7.45694 | 0.0913743 | standard |
| 7.45889 | 0.0927804 | standard |
| 7.4699 | 0.140212 | standard |
| 7.48091 | 0.107868 | standard |
| 7.48305 | 0.107122 | standard |
| 7.49419 | 0.0773198 | standard |
| 7.64016 | 0.14133 | standard |
| 7.6628 | 0.212789 | standard |
| 7.68606 | 0.122239 | standard |
| 8.33627 | 0.281542 | standard |
| 8.35008 | 0.281649 | standard |
| 4.32057 | 0.0128664 | standard |
| 4.34435 | 1.0 | standard |
| 4.36824 | 0.0128072 | standard |
| 7.45086 | 0.0708955 | standard |
| 7.45999 | 0.0990391 | standard |
| 7.4613 | 0.100242 | standard |
| 7.47021 | 0.147186 | standard |
| 7.47911 | 0.112945 | standard |
| 7.48057 | 0.112199 | standard |
| 7.48957 | 0.0798624 | standard |
| 7.64447 | 0.145974 | standard |
| 7.66263 | 0.221835 | standard |
| 7.68121 | 0.130011 | standard |
| 8.33761 | 0.291504 | standard |
| 8.34869 | 0.291504 | standard |
| 4.32434 | 0.0153523 | standard |
| 4.34435 | 1.0 | standard |
| 4.36437 | 0.0153523 | standard |
| 7.45423 | 0.0741978 | standard |
| 7.46178 | 0.102712 | standard |
| 7.46302 | 0.104117 | standard |
| 7.47035 | 0.152384 | standard |
| 7.47769 | 0.115034 | standard |
| 7.47902 | 0.114101 | standard |
| 7.48649 | 0.0819372 | standard |
| 7.64735 | 0.150017 | standard |
| 7.66251 | 0.227255 | standard |
| 7.67802 | 0.136213 | standard |
| 8.33855 | 0.299454 | standard |
| 8.3478 | 0.299714 | standard |
| 4.32707 | 0.0189261 | standard |
| 4.34435 | 1.0 | standard |
| 4.36164 | 0.0189261 | standard |
| 7.45661 | 0.0798391 | standard |
| 7.46305 | 0.109853 | standard |
| 7.46418 | 0.111429 | standard |
| 7.47046 | 0.162803 | standard |
| 7.47672 | 0.121411 | standard |
| 7.47792 | 0.12032 | standard |
| 7.48431 | 0.0869253 | standard |
| 7.64948 | 0.159296 | standard |
| 7.66248 | 0.247384 | standard |
| 7.67569 | 0.146649 | standard |
| 8.33919 | 0.318502 | standard |
| 8.34711 | 0.318502 | standard |
| 4.32815 | 0.0207195 | standard |
| 4.34435 | 1.0 | standard |
| 4.36056 | 0.0207195 | standard |
| 7.45761 | 0.0818461 | standard |
| 7.46368 | 0.114518 | standard |
| 7.46456 | 0.11583 | standard |
| 7.47051 | 0.166736 | standard |
| 7.47645 | 0.125418 | standard |
| 7.4774 | 0.124452 | standard |
| 7.48341 | 0.0886209 | standard |
| 7.65029 | 0.162323 | standard |
| 7.66244 | 0.25085 | standard |
| 7.67478 | 0.150262 | standard |
| 8.33949 | 0.324849 | standard |
| 8.34681 | 0.324849 | standard |
| 4.32913 | 0.0226939 | standard |
| 4.34435 | 1.0 | standard |
| 4.35958 | 0.0226947 | standard |
| 7.45838 | 0.0837951 | standard |
| 7.464 | 0.115335 | standard |
| 7.465 | 0.116909 | standard |
| 7.47051 | 0.170188 | standard |
| 7.47601 | 0.126079 | standard |
| 7.47705 | 0.124897 | standard |
| 7.48264 | 0.0902726 | standard |
| 7.65105 | 0.165497 | standard |
| 7.66245 | 0.255353 | standard |
| 7.67402 | 0.153939 | standard |
| 8.33969 | 0.331117 | standard |
| 8.34661 | 0.331117 | standard |
| 4.3307 | 0.028743 | standard |
| 4.34435 | 1.0 | standard |
| 4.35801 | 0.028743 | standard |
| 7.45976 | 0.0934288 | standard |
| 7.46471 | 0.125898 | standard |
| 7.46576 | 0.127941 | standard |
| 7.47061 | 0.189012 | standard |
| 7.4755 | 0.140381 | standard |
| 7.47637 | 0.139087 | standard |
| 7.48136 | 0.0999448 | standard |
| 7.65225 | 0.183198 | standard |
| 7.66239 | 0.278321 | standard |
| 7.67273 | 0.171777 | standard |
| 8.34008 | 0.366825 | standard |
| 8.34622 | 0.366825 | standard |
| 4.33139 | 0.0315022 | standard |
| 4.34435 | 1.0 | standard |
| 4.35732 | 0.0315022 | standard |
| 7.46038 | 0.0963481 | standard |
| 7.46511 | 0.132409 | standard |
| 7.46596 | 0.134218 | standard |
| 7.47061 | 0.19467 | standard |
| 7.47525 | 0.143041 | standard |
| 7.47613 | 0.141676 | standard |
| 7.48084 | 0.102585 | standard |
| 7.6528 | 0.188152 | standard |
| 7.66241 | 0.289062 | standard |
| 7.67217 | 0.177022 | standard |
| 8.34023 | 0.376063 | standard |
| 8.34602 | 0.37689 | standard |
| 4.33198 | 0.0344255 | standard |
| 4.34435 | 1.0 | standard |
| 4.35673 | 0.0344255 | standard |
| 7.46088 | 0.0992997 | standard |
| 7.46539 | 0.136719 | standard |
| 7.46618 | 0.138477 | standard |
| 7.47061 | 0.200388 | standard |
| 7.47503 | 0.147117 | standard |
| 7.47585 | 0.145733 | standard |
| 7.48034 | 0.1054 | standard |
| 7.65323 | 0.19332 | standard |
| 7.66236 | 0.295722 | standard |
| 7.67165 | 0.182439 | standard |
| 8.34038 | 0.387144 | standard |
| 8.34592 | 0.387144 | standard |
| 4.33455 | 0.0642567 | standard |
| 4.34375 | 1.00003 | standard |
| 4.34495 | 1.00003 | standard |
| 4.35416 | 0.0642567 | standard |
| 7.46315 | 0.135598 | standard |
| 7.46656 | 0.180618 | standard |
| 7.46735 | 0.183816 | standard |
| 7.47066 | 0.268853 | standard |
| 7.47396 | 0.191579 | standard |
| 7.47477 | 0.188894 | standard |
| 7.47817 | 0.141107 | standard |
| 7.65532 | 0.259327 | standard |
| 7.66236 | 0.408028 | standard |
| 7.66945 | 0.249448 | standard |
| 8.34097 | 0.521197 | standard |
| 8.34523 | 0.521197 | standard |