4-(Thien-2-ylmethyl)benzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02158 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14) | |
| Note 1 | 17?22 | |
| Note 2 | 18,19?20.21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Thien-2-ylmethyl)benzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.004 | 5.607 | 0 | 0 | 0 | 0 | 3.573 | 0 | 0 |
| 17 | 0 | 7.286 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.392 | 1.5 | 7.427 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.392 | 0 | 7.427 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.81 | 1.5 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.81 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 6.96 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.239 | -14.0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.239 |
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 |
|---|---|---|
| 4.23862 | 1.0 | standard |
| 6.95702 | 0.247606 | standard |
| 6.96282 | 0.308415 | standard |
| 6.99647 | 0.162808 | standard |
| 7.00281 | 0.16871 | standard |
| 7.00543 | 0.19268 | standard |
| 7.01156 | 0.135554 | standard |
| 7.28128 | 0.266748 | standard |
| 7.29056 | 0.257041 | standard |
| 7.38542 | 0.438941 | standard |
| 7.3976 | 0.453516 | standard |
| 7.80408 | 0.455629 | standard |
| 7.81626 | 0.436478 | standard |
| 4.23862 | 1.0 | standard |
| 6.94195 | 0.463594 | standard |
| 6.98901 | 0.451034 | standard |
| 7.02534 | 0.450768 | standard |
| 7.11339 | 0.187097 | standard |
| 7.28025 | 0.457025 | standard |
| 7.4646 | 0.65117 | standard |
| 7.73666 | 0.629303 | standard |
| 7.92171 | 0.280939 | standard |
| 4.23862 | 1.0 | standard |
| 6.95681 | 0.535637 | standard |
| 7.02103 | 0.339965 | standard |
| 7.07803 | 0.141551 | standard |
| 7.2495 | 0.269014 | standard |
| 7.27377 | 0.262289 | standard |
| 7.3211 | 0.471852 | standard |
| 7.44402 | 0.575979 | standard |
| 7.75758 | 0.565367 | standard |
| 7.88003 | 0.330043 | standard |
| 4.23862 | 1.0 | standard |
| 6.96437 | 0.580509 | standard |
| 7.0178 | 0.290311 | standard |
| 7.06052 | 0.131491 | standard |
| 7.25959 | 0.260863 | standard |
| 7.33894 | 0.445734 | standard |
| 7.43239 | 0.541919 | standard |
| 7.76926 | 0.535654 | standard |
| 7.8608 | 0.358181 | standard |
| 4.23862 | 1.0 | standard |
| 6.96664 | 0.596864 | standard |
| 7.01649 | 0.275482 | standard |
| 7.05457 | 0.129424 | standard |
| 7.26241 | 0.265485 | standard |
| 7.3465 | 0.419869 | standard |
| 7.42835 | 0.530842 | standard |
| 7.77331 | 0.525876 | standard |
| 7.85463 | 0.367719 | standard |
| 4.23862 | 1.0 | standard |
| 6.96827 | 0.605968 | standard |
| 7.01523 | 0.264591 | standard |
| 7.0497 | 0.128029 | standard |
| 7.26428 | 0.270981 | standard |
| 7.31466 | 0.240114 | standard |
| 7.3514 | 0.408955 | standard |
| 7.42499 | 0.522303 | standard |
| 7.77667 | 0.51786 | standard |
| 7.84983 | 0.3751 | standard |
| 4.23862 | 1.0 | standard |
| 6.95006 | 0.193898 | standard |
| 6.96707 | 0.390955 | standard |
| 6.98231 | 0.244505 | standard |
| 7.00941 | 0.220548 | standard |
| 7.02695 | 0.128835 | standard |
| 7.27318 | 0.280944 | standard |
| 7.29994 | 0.239368 | standard |
| 7.37252 | 0.413008 | standard |
| 7.409 | 0.483832 | standard |
| 7.79257 | 0.481859 | standard |
| 7.82912 | 0.41041 | standard |
| 4.23862 | 1.0 | standard |
| 6.95358 | 0.219053 | standard |
| 6.96513 | 0.34365 | standard |
| 6.98933 | 0.18634 | standard |
| 7.00736 | 0.206973 | standard |
| 7.01923 | 0.131861 | standard |
| 7.27703 | 0.276595 | standard |
| 7.29525 | 0.246991 | standard |
| 7.37909 | 0.423482 | standard |
| 7.40334 | 0.472648 | standard |
| 7.79823 | 0.470737 | standard |
| 7.8226 | 0.421301 | standard |
| 4.23862 | 1.0 | standard |
| 6.95535 | 0.233081 | standard |
| 6.96405 | 0.325225 | standard |
| 6.99282 | 0.171651 | standard |
| 7.0064 | 0.199894 | standard |
| 7.01535 | 0.134363 | standard |
| 7.27911 | 0.273184 | standard |
| 7.29293 | 0.250247 | standard |
| 7.3823 | 0.429047 | standard |
| 7.40052 | 0.464677 | standard |
| 7.80116 | 0.465835 | standard |
| 7.81937 | 0.428459 | standard |
| 4.23862 | 1.0 | standard |
| 6.95635 | 0.241879 | standard |
| 6.96331 | 0.31496 | standard |
| 6.99499 | 0.166854 | standard |
| 7.00269 | 0.16432 | standard |
| 7.00582 | 0.194434 | standard |
| 7.01302 | 0.135838 | standard |
| 7.28039 | 0.269178 | standard |
| 7.2915 | 0.25466 | standard |
| 7.38416 | 0.437377 | standard |
| 7.39877 | 0.455649 | standard |
| 7.80291 | 0.457316 | standard |
| 7.81753 | 0.435178 | standard |
| 4.23862 | 1.0 | standard |
| 6.95702 | 0.247606 | standard |
| 6.96282 | 0.308416 | standard |
| 6.99647 | 0.162809 | standard |
| 7.00281 | 0.168712 | standard |
| 7.00543 | 0.192681 | standard |
| 7.01156 | 0.135554 | standard |
| 7.28128 | 0.266748 | standard |
| 7.29056 | 0.257041 | standard |
| 7.38542 | 0.438942 | standard |
| 7.3976 | 0.453518 | standard |
| 7.80408 | 0.455631 | standard |
| 7.81626 | 0.43648 | standard |
| 4.23862 | 1.0 | standard |
| 6.9575 | 0.252253 | standard |
| 6.96243 | 0.304037 | standard |
| 6.99745 | 0.161347 | standard |
| 7.00287 | 0.168337 | standard |
| 7.00526 | 0.188448 | standard |
| 7.01038 | 0.137223 | standard |
| 7.28192 | 0.263942 | standard |
| 7.28987 | 0.259614 | standard |
| 7.3863 | 0.445216 | standard |
| 7.39672 | 0.449653 | standard |
| 7.80496 | 0.449601 | standard |
| 7.81539 | 0.443063 | standard |
| 4.23862 | 1.0 | standard |
| 6.95769 | 0.253437 | standard |
| 6.96233 | 0.301918 | standard |
| 6.99795 | 0.160634 | standard |
| 7.00293 | 0.170711 | standard |
| 7.00516 | 0.188227 | standard |
| 7.00999 | 0.13618 | standard |
| 7.28217 | 0.262699 | standard |
| 7.28958 | 0.261159 | standard |
| 7.38669 | 0.445171 | standard |
| 7.39643 | 0.446526 | standard |
| 7.80525 | 0.449144 | standard |
| 7.81499 | 0.444952 | standard |
| 4.23862 | 1.0 | standard |
| 6.95778 | 0.25487 | standard |
| 6.96214 | 0.300292 | standard |
| 6.99824 | 0.159478 | standard |
| 7.00288 | 0.169457 | standard |
| 7.00508 | 0.186308 | standard |
| 7.0096 | 0.136622 | standard |
| 7.28237 | 0.262408 | standard |
| 7.28938 | 0.260958 | standard |
| 7.38698 | 0.444884 | standard |
| 7.39614 | 0.446506 | standard |
| 7.80554 | 0.449405 | standard |
| 7.81471 | 0.442436 | standard |
| 4.23862 | 1.0 | standard |
| 6.95807 | 0.257264 | standard |
| 6.96194 | 0.297605 | standard |
| 6.99893 | 0.158099 | standard |
| 7.00309 | 0.17388 | standard |
| 7.00488 | 0.188164 | standard |
| 7.00892 | 0.137832 | standard |
| 7.28276 | 0.262321 | standard |
| 7.28898 | 0.261027 | standard |
| 7.38746 | 0.444738 | standard |
| 7.39554 | 0.447945 | standard |
| 7.80603 | 0.44521 | standard |
| 7.81411 | 0.448095 | standard |
| 4.23862 | 1.0 | standard |
| 6.95816 | 0.258128 | standard |
| 6.96184 | 0.296358 | standard |
| 6.99913 | 0.157087 | standard |
| 7.00304 | 0.170663 | standard |
| 7.00491 | 0.185304 | standard |
| 7.00862 | 0.138845 | standard |
| 7.28296 | 0.262526 | standard |
| 7.28879 | 0.261299 | standard |
| 7.38766 | 0.445543 | standard |
| 7.39536 | 0.446055 | standard |
| 7.80622 | 0.44598 | standard |
| 7.81392 | 0.445457 | standard |
| 4.23862 | 1.0 | standard |
| 6.95826 | 0.259195 | standard |
| 6.96175 | 0.295471 | standard |
| 6.99942 | 0.157071 | standard |
| 7.00315 | 0.173844 | standard |
| 7.00479 | 0.186617 | standard |
| 7.00843 | 0.138402 | standard |
| 7.28306 | 0.261663 | standard |
| 7.28869 | 0.261237 | standard |
| 7.38785 | 0.443252 | standard |
| 7.39516 | 0.44746 | standard |
| 7.80642 | 0.447289 | standard |
| 7.81372 | 0.446791 | standard |
| 4.23862 | 1.0 | standard |
| 6.95875 | 0.26459 | standard |
| 6.96135 | 0.292286 | standard |
| 7.00041 | 0.154252 | standard |
| 7.00331 | 0.177072 | standard |
| 7.00451 | 0.186537 | standard |
| 7.00736 | 0.139782 | standard |
| 7.2837 | 0.260941 | standard |
| 7.288 | 0.261648 | standard |
| 7.38873 | 0.443252 | standard |
| 7.39439 | 0.443248 | standard |
| 7.8073 | 0.448277 | standard |
| 7.81285 | 0.448276 | standard |