[2-Fluoro-3-(hydroxymethyl)phenyl]methanol
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 600.01(MHz) | ||||||
| RMSD of the fit | 0.17078 | ||||||
| Temperature | 298 K | ||||||
| pH | 7.4 | ||||||
| InChI | InChI=1S/C8H9FO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,10-11H,4-5H2 | ||||||
| Note 1 | 15,16,17,18 missing (Saturated?) | ||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [2-Fluoro-3-(hydroxymethyl)phenyl]methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 7.226 | 7.017 | 6.992 | 0 | 0 | 0 | 0 |
| 13 | 0 | 7.409 | 1.5 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.409 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 4.415 | 11.2 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 4.412 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 4.412 | 11.2 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 4.415 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.41369 | 1.0 | standard |
| 7.21432 | 0.0613304 | standard |
| 7.22597 | 0.122082 | standard |
| 7.23761 | 0.0696491 | standard |
| 7.39725 | 0.137243 | standard |
| 7.4097 | 0.219164 | standard |
| 7.42202 | 0.127613 | standard |
| 4.41369 | 1.0 | standard |
| 6.8196 | 0.00344412 | standard |
| 7.00547 | 0.0215111 | standard |
| 7.09216 | 0.0220921 | standard |
| 7.2645 | 0.154512 | standard |
| 7.31736 | 0.123969 | standard |
| 7.36089 | 0.146792 | standard |
| 7.41571 | 0.0873921 | standard |
| 7.46282 | 0.126742 | standard |
| 7.55378 | 0.0439051 | standard |
| 7.67954 | 0.0227871 | standard |
| 7.8187 | 0.00519513 | standard |
| 4.41369 | 1.0 | standard |
| 6.96134 | 0.00366012 | standard |
| 7.08363 | 0.0266772 | standard |
| 7.16174 | 0.031432 | standard |
| 7.23016 | 0.0763401 | standard |
| 7.30396 | 0.184253 | standard |
| 7.37241 | 0.119918 | standard |
| 7.43705 | 0.138655 | standard |
| 7.51999 | 0.039329 | standard |
| 7.57391 | 0.0338473 | standard |
| 4.41369 | 1.0 | standard |
| 7.03206 | 0.00351012 | standard |
| 7.12286 | 0.031896 | standard |
| 7.1881 | 0.0405181 | standard |
| 7.22716 | 0.0636026 | standard |
| 7.29119 | 0.084938 | standard |
| 7.3288 | 0.135323 | standard |
| 7.3965 | 0.087442 | standard |
| 7.42608 | 0.152605 | standard |
| 7.49565 | 0.0507288 | standard |
| 7.52511 | 0.0437715 | standard |
| 4.41369 | 1.0 | standard |
| 7.05576 | 0.00334213 | standard |
| 7.13563 | 0.0339292 | standard |
| 7.1958 | 0.0441883 | standard |
| 7.22669 | 0.0623552 | standard |
| 7.28572 | 0.077002 | standard |
| 7.33489 | 0.134217 | standard |
| 7.40152 | 0.0901172 | standard |
| 7.42266 | 0.157716 | standard |
| 7.48722 | 0.0546118 | standard |
| 7.50964 | 0.0483766 | standard |
| 4.41369 | 1.0 | standard |
| 7.07471 | 0.00320512 | standard |
| 7.14559 | 0.0357581 | standard |
| 7.20148 | 0.0477724 | standard |
| 7.22643 | 0.0624611 | standard |
| 7.28142 | 0.0737312 | standard |
| 7.34232 | 0.123594 | standard |
| 7.38491 | 0.067374 | standard |
| 7.4202 | 0.16277 | standard |
| 7.48041 | 0.0582752 | standard |
| 7.49765 | 0.0528793 | standard |
| 4.41369 | 1.0 | standard |
| 7.15703 | 0.00165513 | standard |
| 7.18836 | 0.0464929 | standard |
| 7.22154 | 0.075081 | standard |
| 7.22523 | 0.0773971 | standard |
| 7.25773 | 0.0677373 | standard |
| 7.27662 | 0.0132201 | standard |
| 7.37407 | 0.125373 | standard |
| 7.41196 | 0.18986 | standard |
| 7.44799 | 0.0927031 | standard |
| 4.41364 | 1.00022 | standard |
| 7.18252 | 0.00170612 | standard |
| 7.20164 | 0.0525825 | standard |
| 7.22493 | 0.0967021 | standard |
| 7.24812 | 0.0677338 | standard |
| 7.25994 | 0.010206 | standard |
| 7.38544 | 0.129164 | standard |
| 7.41049 | 0.202201 | standard |
| 7.43491 | 0.109455 | standard |
| 4.41364 | 1.00039 | standard |
| 7.19472 | 0.00198025 | standard |
| 7.20808 | 0.0564146 | standard |
| 7.22549 | 0.108434 | standard |
| 7.24296 | 0.0682479 | standard |
| 7.3913 | 0.132889 | standard |
| 7.41001 | 0.20959 | standard |
| 7.42842 | 0.118768 | standard |
| 4.41364 | 1.00061 | standard |
| 7.20186 | 0.00223438 | standard |
| 7.21184 | 0.0591295 | standard |
| 7.22578 | 0.115679 | standard |
| 7.23979 | 0.068854 | standard |
| 7.39485 | 0.134759 | standard |
| 7.40978 | 0.213014 | standard |
| 7.42452 | 0.123568 | standard |
| 4.41369 | 1.0 | standard |
| 7.21432 | 0.0613335 | standard |
| 7.22597 | 0.122049 | standard |
| 7.23761 | 0.0696591 | standard |
| 7.39725 | 0.137221 | standard |
| 7.4097 | 0.219121 | standard |
| 7.42202 | 0.127592 | standard |
| 4.39822 | 0.010694 | standard |
| 4.41369 | 1.0 | standard |
| 4.42915 | 0.010694 | standard |
| 7.21611 | 0.0631205 | standard |
| 7.22607 | 0.126055 | standard |
| 7.23602 | 0.0703792 | standard |
| 7.39893 | 0.139009 | standard |
| 7.4096 | 0.224251 | standard |
| 7.42019 | 0.131271 | standard |
| 4.39901 | 0.010953 | standard |
| 4.41369 | 1.0 | standard |
| 4.42825 | 0.0110643 | standard |
| 7.2168 | 0.0639396 | standard |
| 7.22607 | 0.126689 | standard |
| 7.23543 | 0.0706681 | standard |
| 7.3996 | 0.139623 | standard |
| 7.40958 | 0.226898 | standard |
| 7.41947 | 0.131448 | standard |
| 4.39992 | 0.0113656 | standard |
| 4.41369 | 1.0 | standard |
| 4.42745 | 0.0113656 | standard |
| 7.21739 | 0.0647415 | standard |
| 7.22612 | 0.129034 | standard |
| 7.23483 | 0.0711142 | standard |
| 7.40023 | 0.140334 | standard |
| 7.40958 | 0.227992 | standard |
| 7.41884 | 0.132531 | standard |
| 4.40129 | 0.0121132 | standard |
| 4.41369 | 1.0 | standard |
| 4.42597 | 0.0122425 | standard |
| 7.21838 | 0.0661115 | standard |
| 7.22616 | 0.132043 | standard |
| 7.23394 | 0.0718272 | standard |
| 7.40127 | 0.141636 | standard |
| 7.40954 | 0.226366 | standard |
| 7.41775 | 0.135537 | standard |
| 4.40196 | 0.0126382 | standard |
| 4.41369 | 1.0 | standard |
| 4.42542 | 0.0126382 | standard |
| 7.21878 | 0.0669235 | standard |
| 7.22616 | 0.132813 | standard |
| 7.23355 | 0.0722142 | standard |
| 7.4017 | 0.142275 | standard |
| 7.40953 | 0.22867 | standard |
| 7.41732 | 0.136546 | standard |
| 4.40252 | 0.0131466 | standard |
| 4.41369 | 1.0 | standard |
| 4.42485 | 0.0131466 | standard |
| 7.21918 | 0.0675745 | standard |
| 7.22616 | 0.133546 | standard |
| 7.23315 | 0.0724563 | standard |
| 7.40206 | 0.143817 | standard |
| 7.40952 | 0.231912 | standard |
| 7.41691 | 0.13743 | standard |
| 4.40492 | 0.0170128 | standard |
| 4.41364 | 1.00335 | standard |
| 4.42235 | 0.0170128 | standard |
| 7.22086 | 0.0734176 | standard |
| 7.22626 | 0.14499 | standard |
| 7.23166 | 0.0759775 | standard |
| 7.40376 | 0.151523 | standard |
| 7.40947 | 0.243894 | standard |
| 7.41516 | 0.147951 | standard |