DL-Pantolactone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02189 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1 | |
| Note 1 | 16?17 | |
| Note 2 | 10,11,12?13,14,15 | |
| Note 3 | chiral |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| DL-Pantolactone | 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 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|---|
| 10 | 1.012 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 1.012 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 1.012 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 1.184 | -14.0 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 1.184 | -14.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 1.184 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 4.092 | -9.317 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.137 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.374 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999205 | standard |
| 4.0832 | 0.114415 | standard |
| 4.09867 | 0.223295 | standard |
| 4.13061 | 0.223225 | standard |
| 4.14608 | 0.114302 | standard |
| 4.37371 | 0.332715 | standard |
| 1.01157 | 1.0 | standard |
| 1.18351 | 0.999723 | standard |
| 4.1146 | 0.646224 | standard |
| 4.37367 | 0.331767 | standard |
| 1.01151 | 1.0 | standard |
| 1.18357 | 0.999624 | standard |
| 4.11464 | 0.626053 | standard |
| 4.3737 | 0.331581 | standard |
| 1.0115 | 1.0 | standard |
| 1.18358 | 0.999981 | standard |
| 3.99507 | 0.0160701 | standard |
| 4.11464 | 0.578524 | standard |
| 4.2346 | 0.0185163 | standard |
| 4.37371 | 0.332775 | standard |
| 1.0115 | 0.999349 | standard |
| 1.18358 | 1.0 | standard |
| 4.00712 | 0.018592 | standard |
| 4.11464 | 0.542373 | standard |
| 4.22224 | 0.020497 | standard |
| 4.37371 | 0.332461 | standard |
| 1.0115 | 1.0 | standard |
| 1.18358 | 0.999843 | standard |
| 4.01682 | 0.021585 | standard |
| 4.11458 | 0.502044 | standard |
| 4.21254 | 0.02316 | standard |
| 4.37371 | 0.332411 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999397 | standard |
| 4.05905 | 0.0501098 | standard |
| 4.1057 | 0.308149 | standard |
| 4.12357 | 0.308313 | standard |
| 4.17013 | 0.0504579 | standard |
| 4.37371 | 0.332288 | standard |
| 1.01149 | 0.999817 | standard |
| 1.18358 | 1.0 | standard |
| 4.07191 | 0.0749391 | standard |
| 4.10294 | 0.26815 | standard |
| 4.12633 | 0.267986 | standard |
| 4.15737 | 0.075167 | standard |
| 4.37371 | 0.333147 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999907 | standard |
| 4.07775 | 0.0924952 | standard |
| 4.10105 | 0.246892 | standard |
| 4.12823 | 0.246737 | standard |
| 4.15153 | 0.0927662 | standard |
| 4.37371 | 0.332761 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999563 | standard |
| 4.08102 | 0.104963 | standard |
| 4.09966 | 0.233161 | standard |
| 4.12952 | 0.232985 | standard |
| 4.14816 | 0.105246 | standard |
| 4.37371 | 0.333088 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999509 | standard |
| 4.0832 | 0.114364 | standard |
| 4.09867 | 0.223176 | standard |
| 4.13061 | 0.222883 | standard |
| 4.14608 | 0.114269 | standard |
| 4.37371 | 0.332743 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999669 | standard |
| 4.08459 | 0.121547 | standard |
| 4.09787 | 0.21573 | standard |
| 4.1313 | 0.216082 | standard |
| 4.14459 | 0.121825 | standard |
| 4.37371 | 0.332968 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999272 | standard |
| 4.08518 | 0.124412 | standard |
| 4.09758 | 0.212912 | standard |
| 4.1317 | 0.21272 | standard |
| 4.14409 | 0.124415 | standard |
| 4.37371 | 0.332938 | standard |
| 1.01149 | 0.999655 | standard |
| 1.18358 | 1.0 | standard |
| 4.08568 | 0.126856 | standard |
| 4.09728 | 0.210475 | standard |
| 4.1319 | 0.210005 | standard |
| 4.1436 | 0.126562 | standard |
| 4.37371 | 0.332868 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999667 | standard |
| 4.08647 | 0.13119 | standard |
| 4.09678 | 0.205745 | standard |
| 4.13239 | 0.205859 | standard |
| 4.14281 | 0.131388 | standard |
| 4.37371 | 0.33327 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999922 | standard |
| 4.08677 | 0.133111 | standard |
| 4.09659 | 0.20388 | standard |
| 4.13269 | 0.203746 | standard |
| 4.14241 | 0.133161 | standard |
| 4.37371 | 0.333012 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.999926 | standard |
| 4.08707 | 0.134576 | standard |
| 4.09639 | 0.201954 | standard |
| 4.13279 | 0.201902 | standard |
| 4.14211 | 0.134797 | standard |
| 4.37371 | 0.332542 | standard |
| 1.01149 | 1.0 | standard |
| 1.18358 | 0.99932 | standard |
| 4.08836 | 0.142447 | standard |
| 4.09549 | 0.194605 | standard |
| 4.13368 | 0.194408 | standard |
| 4.14092 | 0.142389 | standard |
| 4.37371 | 0.332897 | standard |