N-(4-fluorobenzyl)-2,2-dimethylhydrazine-1-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.25286 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H14FN3S/c1-14(2)13-10(15)12-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H2,12,13,15) | |
| Note 1 | 26,27 missing | |
| Note 2 | Contaminant ~3.6ppm | |
| Note 3 | Non-hydrogen additional coupling; | |
| Note 4 | spin name(s):"22,23", coupling of "5.408585" with "19F" | |
| Note 5 | spin name(s):"24,25", coupling of "9.426332" with "19F" |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(4-fluorobenzyl)-2,2-dimethylhydrazine-1-carbothioamide | 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 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.531 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.531 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.531 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 2.531 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 2.531 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 2.531 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.329 | 1.5 | 8.738 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.329 | 0 | 8.738 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.12 | 1.5 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.12 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.775 | 12.06 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.774 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.334056 | standard |
| 7.10481 | 0.068433 | standard |
| 7.11985 | 0.124846 | standard |
| 7.13491 | 0.0750834 | standard |
| 7.31758 | 0.0771279 | standard |
| 7.32664 | 0.083481 | standard |
| 7.33197 | 0.0801277 | standard |
| 7.34103 | 0.07079 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.265196 | standard |
| 6.84172 | 0.0210151 | standard |
| 7.07297 | 0.079064 | standard |
| 7.12207 | 0.066418 | standard |
| 7.19561 | 0.0734853 | standard |
| 7.31384 | 0.0943791 | standard |
| 7.55308 | 0.0214351 | standard |
| 7.69254 | 0.00335412 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.311151 | standard |
| 6.94403 | 0.032021 | standard |
| 7.0965 | 0.0956941 | standard |
| 7.23585 | 0.125128 | standard |
| 7.32334 | 0.0760561 | standard |
| 7.35357 | 0.05321 | standard |
| 7.37732 | 0.0490353 | standard |
| 7.46976 | 0.0330301 | standard |
| 7.55596 | 0.00252612 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.375895 | standard |
| 6.9924 | 0.0456142 | standard |
| 7.10619 | 0.119589 | standard |
| 7.2222 | 0.116193 | standard |
| 7.25216 | 0.102147 | standard |
| 7.32156 | 0.0893443 | standard |
| 7.34588 | 0.0625282 | standard |
| 7.36202 | 0.0643031 | standard |
| 7.43062 | 0.04723 | standard |
| 7.49149 | 0.00245513 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.372084 | standard |
| 7.00794 | 0.0480173 | standard |
| 7.10895 | 0.120154 | standard |
| 7.21058 | 0.0938687 | standard |
| 7.26049 | 0.0913477 | standard |
| 7.3213 | 0.0884036 | standard |
| 7.3435 | 0.0619321 | standard |
| 7.35723 | 0.065889 | standard |
| 7.41807 | 0.0498052 | standard |
| 7.47066 | 0.00259812 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.368745 | standard |
| 7.0202 | 0.050125 | standard |
| 7.111 | 0.12063 | standard |
| 7.20208 | 0.0878786 | standard |
| 7.26674 | 0.08785 | standard |
| 7.32131 | 0.0876973 | standard |
| 7.34201 | 0.0616812 | standard |
| 7.35359 | 0.0673252 | standard |
| 7.40827 | 0.052025 | standard |
| 7.45389 | 0.00276213 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.351333 | standard |
| 7.07249 | 0.0606676 | standard |
| 7.11774 | 0.123323 | standard |
| 7.16309 | 0.0791418 | standard |
| 7.296 | 0.080672 | standard |
| 7.32318 | 0.0849314 | standard |
| 7.33921 | 0.0744787 | standard |
| 7.36643 | 0.0628757 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.34431 | standard |
| 7.08889 | 0.0644139 | standard |
| 7.11906 | 0.124753 | standard |
| 7.14927 | 0.077033 | standard |
| 7.30658 | 0.0788366 | standard |
| 7.32469 | 0.0842006 | standard |
| 7.33534 | 0.0769965 | standard |
| 7.35348 | 0.0666104 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.339703 | standard |
| 7.09694 | 0.0664876 | standard |
| 7.11954 | 0.125096 | standard |
| 7.14218 | 0.0759318 | standard |
| 7.31198 | 0.0779157 | standard |
| 7.32557 | 0.0837157 | standard |
| 7.33354 | 0.0786681 | standard |
| 7.34714 | 0.068695 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.336773 | standard |
| 7.10169 | 0.067812 | standard |
| 7.11977 | 0.125389 | standard |
| 7.13786 | 0.0755694 | standard |
| 7.31531 | 0.077545 | standard |
| 7.32618 | 0.0837159 | standard |
| 7.33252 | 0.0796052 | standard |
| 7.3434 | 0.0699794 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.334056 | standard |
| 7.10481 | 0.068433 | standard |
| 7.11985 | 0.124841 | standard |
| 7.13491 | 0.0750839 | standard |
| 7.31758 | 0.0771279 | standard |
| 7.32664 | 0.0834819 | standard |
| 7.33197 | 0.0801296 | standard |
| 7.34103 | 0.0707908 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.331956 | standard |
| 7.10705 | 0.0692937 | standard |
| 7.11998 | 0.126917 | standard |
| 7.13291 | 0.0749017 | standard |
| 7.31921 | 0.0769085 | standard |
| 7.32698 | 0.0837875 | standard |
| 7.33143 | 0.0809653 | standard |
| 7.33921 | 0.0714098 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.331004 | standard |
| 7.10789 | 0.0695296 | standard |
| 7.11998 | 0.128135 | standard |
| 7.13207 | 0.0747621 | standard |
| 7.31983 | 0.076992 | standard |
| 7.32708 | 0.0837832 | standard |
| 7.33131 | 0.0808216 | standard |
| 7.33856 | 0.0716931 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.330102 | standard |
| 7.10868 | 0.0697191 | standard |
| 7.11998 | 0.126374 | standard |
| 7.13128 | 0.0746333 | standard |
| 7.32038 | 0.0767236 | standard |
| 7.32718 | 0.0836037 | standard |
| 7.33115 | 0.0810573 | standard |
| 7.33794 | 0.0718805 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.328415 | standard |
| 7.10992 | 0.0703261 | standard |
| 7.11998 | 0.127537 | standard |
| 7.13004 | 0.0745854 | standard |
| 7.32135 | 0.0766926 | standard |
| 7.32739 | 0.0835736 | standard |
| 7.33094 | 0.0813874 | standard |
| 7.33698 | 0.0724873 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.327347 | standard |
| 7.1105 | 0.0707943 | standard |
| 7.12003 | 0.128499 | standard |
| 7.12956 | 0.0747553 | standard |
| 7.3217 | 0.0763317 | standard |
| 7.32742 | 0.0831842 | standard |
| 7.3308 | 0.0817434 | standard |
| 7.33652 | 0.0726766 | standard |
| 2.53133 | 1.0 | standard |
| 4.77443 | 0.326715 | standard |
| 7.11101 | 0.0709605 | standard |
| 7.12006 | 0.128238 | standard |
| 7.12912 | 0.074158 | standard |
| 7.32204 | 0.0761458 | standard |
| 7.32747 | 0.0832553 | standard |
| 7.33076 | 0.0811624 | standard |
| 7.33619 | 0.0729743 | standard |
| 2.53133 | 1.0 | standard |
| 4.76542 | 0.00291016 | standard |
| 4.77443 | 0.322608 | standard |
| 4.78343 | 0.00291016 | standard |
| 7.11311 | 0.071686 | standard |
| 7.12008 | 0.128982 | standard |
| 7.12705 | 0.0739122 | standard |
| 7.32365 | 0.0760083 | standard |
| 7.32783 | 0.0836156 | standard |
| 7.3303 | 0.0821362 | standard |
| 7.33449 | 0.0739128 | standard |