3'-Aminoacetophenone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02035 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3'-Aminoacetophenone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.623 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.623 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.623 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.36 | 7.665 | 8.526 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.453 | 0 | 1.554 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.106 | 2.171 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.38 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.62327 | 1.0 | standard |
| 7.0969 | 0.0947243 | standard |
| 7.10028 | 0.0958832 | standard |
| 7.11102 | 0.106447 | standard |
| 7.1144 | 0.105444 | standard |
| 7.34609 | 0.0811253 | standard |
| 7.35924 | 0.147549 | standard |
| 7.37312 | 0.115146 | standard |
| 7.38033 | 0.195201 | standard |
| 7.44634 | 0.128993 | standard |
| 7.44832 | 0.125709 | standard |
| 7.45911 | 0.0995489 | standard |
| 7.4611 | 0.0966582 | standard |
| 2.62327 | 1.0 | standard |
| 6.92057 | 0.0211921 | standard |
| 7.04822 | 0.0629431 | standard |
| 7.1976 | 0.170128 | standard |
| 7.36983 | 0.432066 | standard |
| 7.47215 | 0.188927 | standard |
| 2.62327 | 1.0 | standard |
| 6.9959 | 0.029341 | standard |
| 7.03682 | 0.0539162 | standard |
| 7.06637 | 0.0518961 | standard |
| 7.09286 | 0.0607642 | standard |
| 7.14232 | 0.115493 | standard |
| 7.17583 | 0.108159 | standard |
| 7.22572 | 0.097599 | standard |
| 7.34914 | 0.293746 | standard |
| 7.37345 | 0.292992 | standard |
| 7.40194 | 0.312442 | standard |
| 7.44875 | 0.261197 | standard |
| 2.62327 | 1.0 | standard |
| 7.03037 | 0.0384961 | standard |
| 7.05331 | 0.0661981 | standard |
| 7.11035 | 0.066316 | standard |
| 7.13955 | 0.124005 | standard |
| 7.15944 | 0.0991951 | standard |
| 7.20771 | 0.0291971 | standard |
| 7.25727 | 0.077665 | standard |
| 7.35177 | 0.247605 | standard |
| 7.37629 | 0.242045 | standard |
| 7.41095 | 0.240311 | standard |
| 7.43507 | 0.304523 | standard |
| 7.50319 | 0.0416093 | standard |
| 2.62327 | 1.0 | standard |
| 7.05943 | 0.0680485 | standard |
| 7.11574 | 0.068757 | standard |
| 7.13862 | 0.11999 | standard |
| 7.20375 | 0.0216681 | standard |
| 7.26849 | 0.0723252 | standard |
| 7.35235 | 0.231648 | standard |
| 7.37729 | 0.229727 | standard |
| 7.43167 | 0.306767 | standard |
| 7.4981 | 0.042308 | standard |
| 7.51187 | 0.039749 | standard |
| 2.62327 | 1.0 | standard |
| 7.06523 | 0.069071 | standard |
| 7.13828 | 0.11526 | standard |
| 7.20107 | 0.0167201 | standard |
| 7.2333 | 0.0171032 | standard |
| 7.27727 | 0.0715463 | standard |
| 7.35281 | 0.218216 | standard |
| 7.37802 | 0.222487 | standard |
| 7.42627 | 0.290002 | standard |
| 7.4941 | 0.043717 | standard |
| 7.50649 | 0.0442691 | standard |
| 2.62327 | 1.0 | standard |
| 7.07877 | 0.0797093 | standard |
| 7.08849 | 0.0847261 | standard |
| 7.1195 | 0.107448 | standard |
| 7.12942 | 0.114329 | standard |
| 7.3182 | 0.0749393 | standard |
| 7.35668 | 0.171575 | standard |
| 7.38015 | 0.206031 | standard |
| 7.38888 | 0.174745 | standard |
| 7.39586 | 0.161132 | standard |
| 7.43577 | 0.164255 | standard |
| 7.4738 | 0.0736942 | standard |
| 2.62327 | 1.0 | standard |
| 7.08778 | 0.0878318 | standard |
| 7.09445 | 0.0893713 | standard |
| 7.11557 | 0.107653 | standard |
| 7.12231 | 0.109922 | standard |
| 7.33212 | 0.0778419 | standard |
| 7.35814 | 0.158072 | standard |
| 7.3812 | 0.225561 | standard |
| 7.38535 | 0.241245 | standard |
| 7.44039 | 0.146793 | standard |
| 7.44416 | 0.137272 | standard |
| 7.46579 | 0.085154 | standard |
| 7.46959 | 0.0808169 | standard |
| 2.62327 | 1.0 | standard |
| 7.09236 | 0.0917911 | standard |
| 7.0974 | 0.0931341 | standard |
| 7.11336 | 0.108272 | standard |
| 7.11846 | 0.107859 | standard |
| 7.33915 | 0.0793335 | standard |
| 7.35873 | 0.151688 | standard |
| 7.37976 | 0.279434 | standard |
| 7.44322 | 0.137931 | standard |
| 7.44618 | 0.131404 | standard |
| 7.4623 | 0.0931521 | standard |
| 7.46524 | 0.0886312 | standard |
| 2.62327 | 1.0 | standard |
| 7.0951 | 0.0937378 | standard |
| 7.09912 | 0.0948039 | standard |
| 7.11199 | 0.107163 | standard |
| 7.11606 | 0.106107 | standard |
| 7.34331 | 0.0803625 | standard |
| 7.35908 | 0.150084 | standard |
| 7.37636 | 0.200408 | standard |
| 7.3802 | 0.205579 | standard |
| 7.4451 | 0.132783 | standard |
| 7.44745 | 0.128537 | standard |
| 7.46035 | 0.0974837 | standard |
| 7.4627 | 0.0934827 | standard |
| 2.62327 | 1.0 | standard |
| 7.0969 | 0.0947243 | standard |
| 7.10028 | 0.0958831 | standard |
| 7.11102 | 0.106448 | standard |
| 7.1144 | 0.105444 | standard |
| 7.34604 | 0.0811719 | standard |
| 7.35924 | 0.147541 | standard |
| 7.37312 | 0.115146 | standard |
| 7.38033 | 0.195202 | standard |
| 7.44634 | 0.128994 | standard |
| 7.44832 | 0.125711 | standard |
| 7.45912 | 0.099549 | standard |
| 7.4611 | 0.0966593 | standard |
| 2.62327 | 1.0 | standard |
| 7.09823 | 0.0960154 | standard |
| 7.10109 | 0.0971078 | standard |
| 7.11031 | 0.105208 | standard |
| 7.11323 | 0.104319 | standard |
| 7.34802 | 0.0815647 | standard |
| 7.35941 | 0.146557 | standard |
| 7.37114 | 0.1016 | standard |
| 7.38038 | 0.192898 | standard |
| 7.44731 | 0.126689 | standard |
| 7.44896 | 0.125007 | standard |
| 7.45818 | 0.101015 | standard |
| 7.45992 | 0.098706 | standard |
| 2.62327 | 1.0 | standard |
| 7.09871 | 0.095815 | standard |
| 7.10145 | 0.0971808 | standard |
| 7.11006 | 0.105377 | standard |
| 7.11274 | 0.104259 | standard |
| 7.34881 | 0.0816937 | standard |
| 7.3594 | 0.145375 | standard |
| 7.37039 | 0.0986359 | standard |
| 7.38036 | 0.191419 | standard |
| 7.44769 | 0.125779 | standard |
| 7.44923 | 0.124412 | standard |
| 7.45789 | 0.102483 | standard |
| 7.45943 | 0.100675 | standard |
| 2.62327 | 1.0 | standard |
| 7.09915 | 0.0963159 | standard |
| 7.1017 | 0.0974138 | standard |
| 7.1098 | 0.104694 | standard |
| 7.11235 | 0.103703 | standard |
| 7.34951 | 0.0819066 | standard |
| 7.35948 | 0.147996 | standard |
| 7.36974 | 0.0967899 | standard |
| 7.38036 | 0.192027 | standard |
| 7.44801 | 0.124219 | standard |
| 7.4495 | 0.123103 | standard |
| 7.45757 | 0.102549 | standard |
| 7.45906 | 0.10097 | standard |
| 2.62327 | 1.0 | standard |
| 7.09994 | 0.0972123 | standard |
| 7.10215 | 0.0984209 | standard |
| 7.10935 | 0.104407 | standard |
| 7.11162 | 0.103085 | standard |
| 7.3507 | 0.0823286 | standard |
| 7.35955 | 0.147236 | standard |
| 7.36864 | 0.094326 | standard |
| 7.38039 | 0.191648 | standard |
| 7.4486 | 0.123578 | standard |
| 7.44987 | 0.123198 | standard |
| 7.45705 | 0.103262 | standard |
| 7.4584 | 0.101921 | standard |
| 2.62327 | 1.0 | standard |
| 7.10023 | 0.0974465 | standard |
| 7.10236 | 0.0983565 | standard |
| 7.1092 | 0.103937 | standard |
| 7.11132 | 0.103095 | standard |
| 7.35119 | 0.0825176 | standard |
| 7.35955 | 0.144685 | standard |
| 7.36815 | 0.0938801 | standard |
| 7.38039 | 0.189677 | standard |
| 7.44876 | 0.120305 | standard |
| 7.45011 | 0.120466 | standard |
| 7.45685 | 0.103949 | standard |
| 7.45811 | 0.102645 | standard |
| 2.62327 | 1.0 | standard |
| 7.10052 | 0.0978947 | standard |
| 7.10256 | 0.0991162 | standard |
| 7.10904 | 0.103364 | standard |
| 7.11108 | 0.102198 | standard |
| 7.35159 | 0.0819906 | standard |
| 7.35955 | 0.142623 | standard |
| 7.36775 | 0.0935723 | standard |
| 7.38036 | 0.190063 | standard |
| 7.44902 | 0.121563 | standard |
| 7.45019 | 0.121914 | standard |
| 7.45669 | 0.104841 | standard |
| 7.45787 | 0.103529 | standard |
| 2.62327 | 1.0 | standard |
| 7.10179 | 0.0988918 | standard |
| 7.10337 | 0.100124 | standard |
| 7.10833 | 0.102167 | standard |
| 7.10991 | 0.10096 | standard |
| 7.35347 | 0.0822945 | standard |
| 7.35967 | 0.147877 | standard |
| 7.36596 | 0.0916288 | standard |
| 7.3804 | 0.188646 | standard |
| 7.45002 | 0.119136 | standard |
| 7.45094 | 0.119969 | standard |
| 7.45586 | 0.106559 | standard |
| 7.45678 | 0.105605 | standard |