1-Methylnicotinamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.02214 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-methylnicotinamide | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 11 | 12 | 13 | 14 | 16 | 15 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 4.413 | -12.5 | -12.5 | 0 | 0 | 0 | 0 |
| 12 | 0 | 4.413 | -12.5 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 4.413 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 9.121 | 6.062 | 1.19 | 0.929 |
| 16 | 0 | 0 | 0 | 0 | 8.259 | 7.992 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 8.911 | 1.523 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 9.41 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.41309 | 1.0 | standard |
| 8.2411 | 0.0846796 | standard |
| 8.25642 | 0.0990638 | standard |
| 8.26098 | 0.101873 | standard |
| 8.27629 | 0.0880996 | standard |
| 8.90113 | 0.108514 | standard |
| 8.9211 | 0.105506 | standard |
| 9.114 | 0.119201 | standard |
| 9.12908 | 0.118972 | standard |
| 9.41035 | 0.206992 | standard |
| -0.982895 | 2.5125e-05 | standard |
| 4.41309 | 1.0 | standard |
| 8.06439 | 0.0535382 | standard |
| 8.21178 | 0.0807014 | standard |
| 8.26375 | 0.0999494 | standard |
| 8.41035 | 0.130583 | standard |
| 8.82468 | 0.141248 | standard |
| 9.05169 | 0.190704 | standard |
| 9.20007 | 0.102581 | standard |
| 9.41005 | 0.210034 | standard |
| -0.959784 | 1.1125e-05 | standard |
| 4.41309 | 1.0 | standard |
| 8.13296 | 0.06287 | standard |
| 8.2333 | 0.0895399 | standard |
| 8.2656 | 0.102152 | standard |
| 8.36552 | 0.115387 | standard |
| 8.8505 | 0.129878 | standard |
| 8.98414 | 0.0930734 | standard |
| 9.07396 | 0.134831 | standard |
| 9.17355 | 0.10665 | standard |
| 9.41019 | 0.207549 | standard |
| -0.91763 | 6.125e-06 | standard |
| 4.41309 | 1.0 | standard |
| 8.16596 | 0.0681208 | standard |
| 8.24181 | 0.0932754 | standard |
| 8.2653 | 0.102645 | standard |
| 8.34093 | 0.107844 | standard |
| 8.8645 | 0.124429 | standard |
| 8.96453 | 0.0938162 | standard |
| 9.08538 | 0.12963 | standard |
| 9.16032 | 0.109486 | standard |
| 9.41026 | 0.207678 | standard |
| -0.937765 | 5.125e-06 | standard |
| 4.41309 | 1.0 | standard |
| 8.17682 | 0.069995 | standard |
| 8.24429 | 0.0943516 | standard |
| 8.26505 | 0.102655 | standard |
| 8.3324 | 0.105351 | standard |
| 8.86933 | 0.122047 | standard |
| 8.95822 | 0.0948842 | standard |
| 9.08916 | 0.128388 | standard |
| 9.15598 | 0.110607 | standard |
| 9.41028 | 0.206992 | standard |
| -0.914754 | 4.125e-06 | standard |
| 4.41309 | 1.0 | standard |
| 8.18534 | 0.071507 | standard |
| 8.24615 | 0.095181 | standard |
| 8.26474 | 0.102658 | standard |
| 8.32551 | 0.1034 | standard |
| 8.8732 | 0.12095 | standard |
| 8.9532 | 0.0958937 | standard |
| 9.09223 | 0.12696 | standard |
| 9.15245 | 0.111325 | standard |
| 9.41028 | 0.206844 | standard |
| -0.629692 | 1.125e-06 | standard |
| 4.41309 | 1.0 | standard |
| 8.22296 | 0.0795768 | standard |
| 8.25351 | 0.0982085 | standard |
| 8.26263 | 0.102307 | standard |
| 8.29314 | 0.0944466 | standard |
| 8.89157 | 0.1138 | standard |
| 8.93151 | 0.10108 | standard |
| 9.10663 | 0.122952 | standard |
| 9.13681 | 0.116135 | standard |
| 9.4104 | 0.205885 | standard |
| 4.41309 | 1.0 | standard |
| 8.23515 | 0.0828447 | standard |
| 8.25549 | 0.0983875 | standard |
| 8.26153 | 0.102731 | standard |
| 8.28194 | 0.0900526 | standard |
| 8.89797 | 0.110625 | standard |
| 8.92452 | 0.103517 | standard |
| 9.11152 | 0.119759 | standard |
| 9.13172 | 0.11796 | standard |
| 9.41043 | 0.20552 | standard |
| 4.41309 | 1.0 | standard |
| 8.2411 | 0.0846816 | standard |
| 8.25642 | 0.0990734 | standard |
| 8.26098 | 0.101884 | standard |
| 8.27629 | 0.0881016 | standard |
| 8.90113 | 0.10853 | standard |
| 8.9211 | 0.105519 | standard |
| 9.114 | 0.119218 | standard |
| 9.12908 | 0.118988 | standard |
| 9.41035 | 0.207027 | standard |
| 4.41309 | 1.0 | standard |
| 8.24477 | 0.0858697 | standard |
| 8.25698 | 0.0998815 | standard |
| 8.26061 | 0.101005 | standard |
| 8.27282 | 0.0872417 | standard |
| 8.90311 | 0.10757 | standard |
| 8.91907 | 0.105894 | standard |
| 9.11548 | 0.119023 | standard |
| 9.12755 | 0.119021 | standard |
| 9.41043 | 0.206738 | standard |
| 4.41309 | 1.0 | standard |
| 8.24714 | 0.0859477 | standard |
| 8.25736 | 0.100682 | standard |
| 8.26032 | 0.101378 | standard |
| 8.27054 | 0.0868027 | standard |
| 8.9044 | 0.108688 | standard |
| 8.91773 | 0.105887 | standard |
| 9.11647 | 0.119276 | standard |
| 9.12651 | 0.118955 | standard |
| 9.41035 | 0.209365 | standard |
| 4.41309 | 1.0 | standard |
| 8.24883 | 0.0863837 | standard |
| 8.25754 | 0.100515 | standard |
| 8.26014 | 0.100515 | standard |
| 8.26885 | 0.0863837 | standard |
| 8.90529 | 0.10695 | standard |
| 8.91674 | 0.107179 | standard |
| 9.11723 | 0.118285 | standard |
| 9.12582 | 0.119537 | standard |
| 9.41035 | 0.205117 | standard |
| 4.41309 | 1.0 | standard |
| 8.24952 | 0.0863967 | standard |
| 8.25763 | 0.100639 | standard |
| 8.26005 | 0.100618 | standard |
| 8.26826 | 0.0863366 | standard |
| 8.90569 | 0.105945 | standard |
| 8.91634 | 0.108155 | standard |
| 9.11746 | 0.118816 | standard |
| 9.12552 | 0.119239 | standard |
| 9.41026 | 0.206011 | standard |
| 4.41309 | 1.0 | standard |
| 8.25012 | 0.0863997 | standard |
| 8.25773 | 0.101038 | standard |
| 8.25995 | 0.101016 | standard |
| 8.26766 | 0.0863366 | standard |
| 8.90604 | 0.107571 | standard |
| 8.91605 | 0.107572 | standard |
| 9.11771 | 0.119304 | standard |
| 9.12527 | 0.1189 | standard |
| 9.41035 | 0.207778 | standard |
| 4.41309 | 1.0 | standard |
| 8.25111 | 0.0864268 | standard |
| 8.25782 | 0.100273 | standard |
| 8.25987 | 0.100248 | standard |
| 8.26667 | 0.0863546 | standard |
| 8.90658 | 0.107444 | standard |
| 8.91545 | 0.107172 | standard |
| 9.11817 | 0.118633 | standard |
| 9.1249 | 0.118535 | standard |
| 9.41035 | 0.205731 | standard |
| 4.41309 | 1.0 | standard |
| 8.25151 | 0.0863807 | standard |
| 8.25791 | 0.100063 | standard |
| 8.25987 | 0.100063 | standard |
| 8.26628 | 0.0863807 | standard |
| 8.90684 | 0.106176 | standard |
| 8.9152 | 0.107669 | standard |
| 9.1183 | 0.120787 | standard |
| 9.12468 | 0.117824 | standard |
| 9.41039 | 0.202806 | standard |
| 4.41309 | 1.0 | standard |
| 8.2519 | 0.0863907 | standard |
| 8.25801 | 0.101311 | standard |
| 8.25977 | 0.101311 | standard |
| 8.26588 | 0.0863907 | standard |
| 8.90703 | 0.105173 | standard |
| 8.91501 | 0.108153 | standard |
| 9.11845 | 0.119233 | standard |
| 9.12448 | 0.119232 | standard |
| 9.41026 | 0.20533 | standard |
| 4.41309 | 1.0 | standard |
| 8.2525 | 0.0863456 | standard |
| 8.25811 | 0.101689 | standard |
| 8.25967 | 0.10169 | standard |
| 8.26529 | 0.0863456 | standard |
| 8.90738 | 0.107046 | standard |
| 8.91461 | 0.107047 | standard |
| 9.11875 | 0.118959 | standard |
| 9.12423 | 0.118419 | standard |
| 9.41035 | 0.206785 | standard |
| 4.41309 | 1.0 | standard |
| 8.25349 | 0.0863667 | standard |
| 8.25819 | 0.100643 | standard |
| 8.25959 | 0.100643 | standard |
| 8.26429 | 0.0863667 | standard |
| 8.90791 | 0.108387 | standard |
| 8.91405 | 0.108439 | standard |
| 9.11921 | 0.117959 | standard |
| 9.12386 | 0.11782 | standard |
| 9.41035 | 0.203442 | standard |