[2-(2-Furyl)phenyl]methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.17365 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2 | |
| Note 1 | 21,22 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [2-(2-Furyl)phenyl]methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|---|
| 14 | 7.457 | 7.0 | 0 | 8.196 | 0.78 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.429 | 0 | 0.78 | 8.196 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.667 | 0 | 0 | 3.136 | 1.885 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.741 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.545 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 6.756 | 0.937 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 6.631 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.731 | 11.2 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.741 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.71584 | 0.0568862 | standard |
| 4.73478 | 1.00015 | standard |
| 4.73661 | 1.00015 | standard |
| 4.75555 | 0.0568862 | standard |
| 6.63073 | 0.454069 | standard |
| 6.63106 | 0.45407 | standard |
| 6.75398 | 0.363958 | standard |
| 6.75866 | 0.363948 | standard |
| 7.41496 | 0.103405 | standard |
| 7.42672 | 0.27358 | standard |
| 7.43895 | 0.265564 | standard |
| 7.44648 | 0.237995 | standard |
| 7.4587 | 0.282922 | standard |
| 7.4703 | 0.125832 | standard |
| 7.51998 | 0.00751324 | standard |
| 7.5385 | 0.33928 | standard |
| 7.55183 | 0.2755 | standard |
| 7.66308 | 0.271128 | standard |
| 7.6664 | 0.343516 | standard |
| 7.66772 | 0.344434 | standard |
| 7.67089 | 0.274523 | standard |
| 7.73401 | 0.326283 | standard |
| 7.74745 | 0.29834 | standard |
| 4.73564 | 1.0 | standard |
| 6.65515 | 0.320914 | standard |
| 6.7054 | 0.281555 | standard |
| 6.78689 | 0.266451 | standard |
| 7.27591 | 0.068009 | standard |
| 7.50465 | 0.853145 | standard |
| 7.60332 | 0.435352 | standard |
| 7.65606 | 0.451626 | standard |
| 7.87018 | 0.0674781 | standard |
| 4.73569 | 1.00001 | standard |
| 6.62698 | 0.299486 | standard |
| 6.7282 | 0.237306 | standard |
| 6.77753 | 0.250306 | standard |
| 7.34069 | 0.095049 | standard |
| 7.4409 | 0.310165 | standard |
| 7.49743 | 0.697466 | standard |
| 7.6303 | 0.272203 | standard |
| 7.67912 | 0.408866 | standard |
| 7.75979 | 0.123505 | standard |
| 7.8265 | 0.084656 | standard |
| 4.73569 | 1.00002 | standard |
| 6.62765 | 0.294457 | standard |
| 6.73652 | 0.231552 | standard |
| 6.77256 | 0.243309 | standard |
| 7.37175 | 0.119561 | standard |
| 7.43904 | 0.271623 | standard |
| 7.48918 | 0.479608 | standard |
| 7.50655 | 0.442335 | standard |
| 7.55883 | 0.132832 | standard |
| 7.63689 | 0.249387 | standard |
| 7.66183 | 0.292147 | standard |
| 7.6752 | 0.290407 | standard |
| 7.69638 | 0.356911 | standard |
| 7.75219 | 0.127325 | standard |
| 7.77433 | 0.090836 | standard |
| 7.80365 | 0.0985872 | standard |
| 4.73564 | 1.0 | standard |
| 6.62807 | 0.294087 | standard |
| 6.73907 | 0.230515 | standard |
| 6.77088 | 0.241959 | standard |
| 7.32882 | 0.0249971 | standard |
| 7.38191 | 0.129887 | standard |
| 7.43852 | 0.262297 | standard |
| 7.48433 | 0.430984 | standard |
| 7.51009 | 0.386173 | standard |
| 7.55903 | 0.127799 | standard |
| 7.58909 | 0.0648852 | standard |
| 7.64126 | 0.223465 | standard |
| 7.66439 | 0.275178 | standard |
| 7.67089 | 0.274318 | standard |
| 7.697 | 0.339803 | standard |
| 7.74945 | 0.128182 | standard |
| 7.77272 | 0.089981 | standard |
| 7.79615 | 0.103897 | standard |
| 4.73564 | 1.0 | standard |
| 6.62844 | 0.292978 | standard |
| 6.74096 | 0.23043 | standard |
| 6.7695 | 0.239893 | standard |
| 7.33881 | 0.026029 | standard |
| 7.39002 | 0.139783 | standard |
| 7.43833 | 0.260581 | standard |
| 7.48301 | 0.391612 | standard |
| 7.51291 | 0.342069 | standard |
| 7.55734 | 0.124427 | standard |
| 7.583 | 0.063728 | standard |
| 7.60781 | 0.0867813 | standard |
| 7.64408 | 0.207555 | standard |
| 7.6718 | 0.266926 | standard |
| 7.69855 | 0.282395 | standard |
| 7.7475 | 0.126994 | standard |
| 7.77066 | 0.0906911 | standard |
| 7.79017 | 0.109042 | standard |
| 4.73569 | 1.00009 | standard |
| 6.62974 | 0.293531 | standard |
| 6.74905 | 0.233453 | standard |
| 6.76315 | 0.236007 | standard |
| 7.38546 | 0.0346896 | standard |
| 7.42186 | 0.196624 | standard |
| 7.44058 | 0.311976 | standard |
| 7.45761 | 0.270599 | standard |
| 7.46865 | 0.209705 | standard |
| 7.49483 | 0.0791621 | standard |
| 7.50755 | 0.0649443 | standard |
| 7.52607 | 0.215241 | standard |
| 7.54267 | 0.101011 | standard |
| 7.55325 | 0.0838655 | standard |
| 7.56358 | 0.0861449 | standard |
| 7.57096 | 0.105123 | standard |
| 7.65528 | 0.177766 | standard |
| 7.6651 | 0.224131 | standard |
| 7.66907 | 0.224662 | standard |
| 7.67892 | 0.182694 | standard |
| 7.70129 | 0.0459635 | standard |
| 7.72008 | 0.18263 | standard |
| 7.73552 | 0.0983133 | standard |
| 7.74853 | 0.091015 | standard |
| 7.76399 | 0.136881 | standard |
| 4.69792 | 0.0168016 | standard |
| 4.73569 | 1.00018 | standard |
| 4.77336 | 0.0168444 | standard |
| 6.63147 | 0.303606 | standard |
| 6.75153 | 0.244719 | standard |
| 6.76089 | 0.242688 | standard |
| 7.40045 | 0.0457232 | standard |
| 7.42374 | 0.151511 | standard |
| 7.43441 | 0.159876 | standard |
| 7.44189 | 0.324819 | standard |
| 7.44897 | 0.205278 | standard |
| 7.45998 | 0.17631 | standard |
| 7.46354 | 0.182499 | standard |
| 7.48283 | 0.0693796 | standard |
| 7.51659 | 0.0292974 | standard |
| 7.53184 | 0.209971 | standard |
| 7.56115 | 0.131562 | standard |
| 7.65919 | 0.182608 | standard |
| 7.66567 | 0.229857 | standard |
| 7.6683 | 0.229638 | standard |
| 7.67493 | 0.182014 | standard |
| 7.71109 | 0.0242365 | standard |
| 7.72678 | 0.188561 | standard |
| 7.75571 | 0.157764 | standard |
| 4.70689 | 0.0247464 | standard |
| 4.73569 | 1.00021 | standard |
| 4.7644 | 0.0248044 | standard |
| 6.63143 | 0.330417 | standard |
| 6.75284 | 0.263509 | standard |
| 6.75979 | 0.263485 | standard |
| 7.40775 | 0.0597445 | standard |
| 7.42473 | 0.171362 | standard |
| 7.44104 | 0.310236 | standard |
| 7.44391 | 0.326461 | standard |
| 7.46119 | 0.191767 | standard |
| 7.47663 | 0.0796201 | standard |
| 7.5036 | 0.00728033 | standard |
| 7.5191 | 0.016678 | standard |
| 7.53502 | 0.230828 | standard |
| 7.55655 | 0.164555 | standard |
| 7.66114 | 0.197883 | standard |
| 7.66594 | 0.247863 | standard |
| 7.66805 | 0.247895 | standard |
| 7.67285 | 0.19806 | standard |
| 7.7142 | 0.014345 | standard |
| 7.73027 | 0.213119 | standard |
| 7.75163 | 0.18685 | standard |
| 7.76742 | 0.0108755 | standard |
| 4.71229 | 0.0376268 | standard |
| 4.73569 | 1.00007 | standard |
| 4.75909 | 0.0376268 | standard |
| 6.63095 | 0.382457 | standard |
| 6.75348 | 0.3061 | standard |
| 6.75905 | 0.306085 | standard |
| 7.41208 | 0.0788859 | standard |
| 7.42586 | 0.21441 | standard |
| 7.44238 | 0.343335 | standard |
| 7.45942 | 0.22982 | standard |
| 7.47283 | 0.0983907 | standard |
| 7.51992 | 0.0106322 | standard |
| 7.53707 | 0.276668 | standard |
| 7.55385 | 0.211017 | standard |
| 7.66225 | 0.227398 | standard |
| 7.66611 | 0.284094 | standard |
| 7.66788 | 0.284113 | standard |
| 7.67175 | 0.227498 | standard |
| 7.7152 | 0.009428 | standard |
| 7.73255 | 0.262816 | standard |
| 7.74916 | 0.231908 | standard |
| 7.76633 | 0.00763188 | standard |
| 4.71584 | 0.0568843 | standard |
| 4.73478 | 1.00015 | standard |
| 4.73661 | 1.00015 | standard |
| 4.75555 | 0.0568843 | standard |
| 6.63073 | 0.45407 | standard |
| 6.63106 | 0.454071 | standard |
| 6.75398 | 0.363959 | standard |
| 6.75866 | 0.363948 | standard |
| 7.41496 | 0.103404 | standard |
| 7.42672 | 0.273579 | standard |
| 7.43895 | 0.265566 | standard |
| 7.44648 | 0.237997 | standard |
| 7.4587 | 0.282921 | standard |
| 7.4703 | 0.125831 | standard |
| 7.51998 | 0.00751338 | standard |
| 7.5385 | 0.33928 | standard |
| 7.55183 | 0.275499 | standard |
| 7.66308 | 0.271128 | standard |
| 7.6664 | 0.343516 | standard |
| 7.66772 | 0.344435 | standard |
| 7.67089 | 0.274523 | standard |
| 7.73401 | 0.326283 | standard |
| 7.74745 | 0.298339 | standard |
| 4.71831 | 0.0778184 | standard |
| 4.73439 | 1.00055 | standard |
| 4.73689 | 1.00054 | standard |
| 4.75308 | 0.077689 | standard |
| 6.63058 | 0.511094 | standard |
| 6.63122 | 0.511096 | standard |
| 6.75424 | 0.413477 | standard |
| 6.75828 | 0.404167 | standard |
| 7.41696 | 0.127808 | standard |
| 7.42728 | 0.314499 | standard |
| 7.43779 | 0.27688 | standard |
| 7.44766 | 0.251635 | standard |
| 7.45831 | 0.321484 | standard |
| 7.46839 | 0.146706 | standard |
| 7.5395 | 0.391765 | standard |
| 7.55083 | 0.325651 | standard |
| 7.66365 | 0.304977 | standard |
| 7.66643 | 0.384607 | standard |
| 7.66756 | 0.384615 | standard |
| 7.67034 | 0.305022 | standard |
| 7.735 | 0.371934 | standard |
| 7.7464 | 0.341543 | standard |
| 4.71929 | 0.08917 | standard |
| 4.73425 | 1.00003 | standard |
| 4.73704 | 1.00002 | standard |
| 4.75209 | 0.0890285 | standard |
| 6.6309 | 0.543201 | standard |
| 6.75449 | 0.425803 | standard |
| 6.75815 | 0.425797 | standard |
| 7.41777 | 0.137905 | standard |
| 7.42741 | 0.336148 | standard |
| 7.4374 | 0.288203 | standard |
| 7.44814 | 0.2619 | standard |
| 7.45812 | 0.340618 | standard |
| 7.46769 | 0.155627 | standard |
| 7.53986 | 0.415094 | standard |
| 7.55047 | 0.353175 | standard |
| 7.66382 | 0.316445 | standard |
| 7.6666 | 0.40836 | standard |
| 7.66739 | 0.408364 | standard |
| 7.67017 | 0.316484 | standard |
| 7.73537 | 0.395091 | standard |
| 7.74601 | 0.370454 | standard |
| 4.72009 | 0.100678 | standard |
| 4.73412 | 1.00075 | standard |
| 4.73717 | 1.00075 | standard |
| 4.7512 | 0.100678 | standard |
| 6.63079 | 0.554206 | standard |
| 6.631 | 0.554207 | standard |
| 6.75449 | 0.456002 | standard |
| 6.75804 | 0.444351 | standard |
| 7.41848 | 0.14391 | standard |
| 7.42757 | 0.353473 | standard |
| 7.43699 | 0.301666 | standard |
| 7.44865 | 0.267063 | standard |
| 7.458 | 0.358082 | standard |
| 7.46698 | 0.164976 | standard |
| 7.54015 | 0.426275 | standard |
| 7.55014 | 0.37145 | standard |
| 7.66401 | 0.330056 | standard |
| 7.66648 | 0.415405 | standard |
| 7.66751 | 0.415411 | standard |
| 7.66998 | 0.330089 | standard |
| 7.73566 | 0.406951 | standard |
| 7.74567 | 0.394598 | standard |
| 4.72147 | 0.123231 | standard |
| 4.73399 | 1.00068 | standard |
| 4.7374 | 1.00069 | standard |
| 4.74982 | 0.1234 | standard |
| 6.6309 | 0.596149 | standard |
| 6.75475 | 0.464927 | standard |
| 6.75791 | 0.4787 | standard |
| 7.41961 | 0.161539 | standard |
| 7.4278 | 0.375368 | standard |
| 7.43615 | 0.302489 | standard |
| 7.44946 | 0.277191 | standard |
| 7.45783 | 0.385283 | standard |
| 7.46596 | 0.182004 | standard |
| 7.54066 | 0.458502 | standard |
| 7.54954 | 0.405631 | standard |
| 7.6644 | 0.351979 | standard |
| 7.66656 | 0.443926 | standard |
| 7.66743 | 0.44393 | standard |
| 7.6696 | 0.352003 | standard |
| 7.73615 | 0.438833 | standard |
| 7.74513 | 0.415258 | standard |
| 4.72206 | 0.134453 | standard |
| 4.73388 | 1.00045 | standard |
| 4.73741 | 1.00045 | standard |
| 4.74922 | 0.134453 | standard |
| 6.6309 | 0.603253 | standard |
| 6.75486 | 0.483318 | standard |
| 6.75777 | 0.483314 | standard |
| 7.42013 | 0.17046 | standard |
| 7.42784 | 0.383542 | standard |
| 7.43583 | 0.307918 | standard |
| 7.44977 | 0.283812 | standard |
| 7.4578 | 0.393274 | standard |
| 7.46545 | 0.184589 | standard |
| 7.54084 | 0.466919 | standard |
| 7.54934 | 0.408072 | standard |
| 7.66448 | 0.357314 | standard |
| 7.6665 | 0.443432 | standard |
| 7.66749 | 0.443436 | standard |
| 7.66951 | 0.357336 | standard |
| 7.7364 | 0.454923 | standard |
| 7.74488 | 0.431564 | standard |
| 4.72256 | 0.146068 | standard |
| 4.73378 | 1.00025 | standard |
| 4.73751 | 1.00025 | standard |
| 4.74873 | 0.146068 | standard |
| 6.63062 | 0.613962 | standard |
| 6.63117 | 0.613963 | standard |
| 6.75487 | 0.501795 | standard |
| 6.75765 | 0.485843 | standard |
| 7.42056 | 0.18009 | standard |
| 7.42796 | 0.391566 | standard |
| 7.43552 | 0.304275 | standard |
| 7.45009 | 0.292657 | standard |
| 7.4578 | 0.407386 | standard |
| 7.46503 | 0.193854 | standard |
| 7.54106 | 0.49602 | standard |
| 7.5491 | 0.426586 | standard |
| 7.66468 | 0.368055 | standard |
| 7.6667 | 0.472526 | standard |
| 7.6673 | 0.472529 | standard |
| 7.66932 | 0.368073 | standard |
| 7.7366 | 0.456757 | standard |
| 7.74468 | 0.434287 | standard |
| 4.72484 | 0.212501 | standard |
| 4.73347 | 1.00002 | standard |
| 4.73792 | 1.00002 | standard |
| 4.74655 | 0.212501 | standard |
| 6.63063 | 0.660059 | standard |
| 6.63117 | 0.66006 | standard |
| 6.75524 | 0.547476 | standard |
| 6.7574 | 0.547475 | standard |
| 7.42249 | 0.203603 | standard |
| 7.42817 | 0.440499 | standard |
| 7.43409 | 0.334071 | standard |
| 7.45165 | 0.301452 | standard |
| 7.45751 | 0.434765 | standard |
| 7.46318 | 0.219945 | standard |
| 7.54188 | 0.520769 | standard |
| 7.54814 | 0.48324 | standard |
| 7.66525 | 0.407721 | standard |
| 7.66665 | 0.50496 | standard |
| 7.66734 | 0.504962 | standard |
| 7.66875 | 0.40773 | standard |
| 7.73747 | 0.504672 | standard |
| 7.74374 | 0.495874 | standard |