(4R,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03087 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9+/m1/s1 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (4R,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 0.77 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 6.581 | 0 |
| 15 | 0 | 0.77 | -14.0 | 0 | 0 | 0 | 0 | 0 | 6.581 | 0 |
| 16 | 0 | 0 | 0.77 | 0 | 0 | 0 | 0 | 0 | 6.581 | 0 |
| 17 | 0 | 0 | 0 | 7.444 | 8.04 | 8.04 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.484 | 1.5 | 7.542 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.484 | 0 | 7.542 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.379 | 1.5 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.379 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.381 | 8.569 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.879 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 0.765022 | 1.00001 | standard |
| 0.775996 | 0.998785 | standard |
| 4.35717 | 0.0457133 | standard |
| 4.36815 | 0.135993 | standard |
| 4.37922 | 0.155418 | standard |
| 4.38223 | 0.155304 | standard |
| 4.3933 | 0.136929 | standard |
| 4.40434 | 0.0456842 | standard |
| 5.87232 | 0.33038 | standard |
| 5.8866 | 0.3298 | standard |
| 7.3729 | 0.466796 | standard |
| 7.3849 | 0.583828 | standard |
| 7.42889 | 0.0885187 | standard |
| 7.44216 | 0.188868 | standard |
| 7.45483 | 0.295168 | standard |
| 7.47297 | 0.393946 | standard |
| 7.48484 | 0.433363 | standard |
| 7.49743 | 0.14071 | standard |
| 0.686984 | 0.424488 | standard |
| 0.85029 | 0.463286 | standard |
| 4.02681 | 0.0209592 | standard |
| 4.19106 | 0.0547283 | standard |
| 4.2348 | 0.0384711 | standard |
| 4.35784 | 0.059924 | standard |
| 4.40163 | 0.0746671 | standard |
| 4.56638 | 0.0641632 | standard |
| 4.73044 | 0.0215101 | standard |
| 5.78024 | 0.168611 | standard |
| 5.99401 | 0.127554 | standard |
| 7.43574 | 1.0 | standard |
| 0.715046 | 0.586586 | standard |
| 0.824292 | 0.621027 | standard |
| 4.14461 | 0.027955 | standard |
| 4.25444 | 0.0774685 | standard |
| 4.28271 | 0.0503051 | standard |
| 4.36533 | 0.0859314 | standard |
| 4.39517 | 0.0995522 | standard |
| 4.50532 | 0.085956 | standard |
| 4.61498 | 0.0283592 | standard |
| 5.81153 | 0.218947 | standard |
| 5.95414 | 0.181827 | standard |
| 7.44175 | 1.0 | standard |
| 0.729007 | 0.791572 | standard |
| 0.811048 | 0.82126 | standard |
| 4.20368 | 0.0370611 | standard |
| 4.28611 | 0.104236 | standard |
| 4.30666 | 0.0658 | standard |
| 4.36918 | 0.118479 | standard |
| 4.39171 | 0.130346 | standard |
| 4.47443 | 0.115075 | standard |
| 4.55684 | 0.0374771 | standard |
| 5.82781 | 0.285658 | standard |
| 5.93485 | 0.248532 | standard |
| 7.32059 | 0.101288 | standard |
| 7.41452 | 0.779934 | standard |
| 7.44627 | 1.0 | standard |
| 0.733653 | 0.893403 | standard |
| 0.806601 | 0.920771 | standard |
| 4.2233 | 0.0415667 | standard |
| 4.29666 | 0.11792 | standard |
| 4.3145 | 0.073559 | standard |
| 4.37047 | 0.134054 | standard |
| 4.39053 | 0.145939 | standard |
| 4.46406 | 0.128816 | standard |
| 4.53732 | 0.0441939 | standard |
| 5.83337 | 0.318439 | standard |
| 5.9285 | 0.281388 | standard |
| 7.33018 | 0.126773 | standard |
| 7.41263 | 0.762668 | standard |
| 7.44977 | 1.0 | standard |
| 7.61894 | 0.0202671 | standard |
| 0.737369 | 0.956218 | standard |
| 0.803018 | 0.97596 | standard |
| 4.23907 | 0.04205 | standard |
| 4.30508 | 0.126058 | standard |
| 4.37155 | 0.140506 | standard |
| 4.38961 | 0.154469 | standard |
| 4.45582 | 0.137255 | standard |
| 4.52176 | 0.0468087 | standard |
| 5.83783 | 0.337598 | standard |
| 5.92347 | 0.302203 | standard |
| 7.33707 | 0.148314 | standard |
| 7.40959 | 0.698718 | standard |
| 7.45273 | 1.0 | standard |
| 7.60441 | 0.022651 | standard |
| 0.753999 | 0.999994 | standard |
| 0.786845 | 1.0 | standard |
| 4.31001 | 0.044611 | standard |
| 4.34297 | 0.135599 | standard |
| 4.37612 | 0.15323 | standard |
| 4.38522 | 0.155434 | standard |
| 4.41835 | 0.138402 | standard |
| 4.45131 | 0.0469894 | standard |
| 5.85834 | 0.335563 | standard |
| 5.90117 | 0.325001 | standard |
| 7.3597 | 0.280399 | standard |
| 7.39523 | 0.513738 | standard |
| 7.43343 | 0.182965 | standard |
| 7.46211 | 0.859047 | standard |
| 7.4915 | 0.315385 | standard |
| 7.53875 | 0.047109 | standard |
| 0.759498 | 1.00011 | standard |
| 0.781446 | 0.999259 | standard |
| 4.33359 | 0.0457435 | standard |
| 4.35554 | 0.136623 | standard |
| 4.37764 | 0.155177 | standard |
| 4.3837 | 0.155163 | standard |
| 4.40581 | 0.135885 | standard |
| 4.42782 | 0.0457054 | standard |
| 5.86528 | 0.330482 | standard |
| 5.89384 | 0.329621 | standard |
| 7.36661 | 0.365572 | standard |
| 7.38996 | 0.519501 | standard |
| 7.41224 | 0.0744598 | standard |
| 7.43853 | 0.138988 | standard |
| 7.44388 | 0.148168 | standard |
| 7.46519 | 0.610146 | standard |
| 7.48751 | 0.351217 | standard |
| 7.5085 | 0.092114 | standard |
| 7.51789 | 0.0694499 | standard |
| 0.762273 | 1.00017 | standard |
| 0.778696 | 0.999147 | standard |
| 4.34538 | 0.0457214 | standard |
| 4.36183 | 0.135298 | standard |
| 4.37843 | 0.155428 | standard |
| 4.38295 | 0.155434 | standard |
| 4.39955 | 0.136719 | standard |
| 4.41603 | 0.0457363 | standard |
| 5.86875 | 0.330499 | standard |
| 5.89017 | 0.329173 | standard |
| 7.36974 | 0.42228 | standard |
| 7.38732 | 0.559554 | standard |
| 7.42061 | 0.0739193 | standard |
| 7.44027 | 0.148217 | standard |
| 7.44342 | 0.14208 | standard |
| 7.45814 | 0.364988 | standard |
| 7.46913 | 0.462372 | standard |
| 7.48596 | 0.378822 | standard |
| 7.50297 | 0.107183 | standard |
| 0.763932 | 1.00001 | standard |
| 0.777086 | 0.999683 | standard |
| 4.35242 | 0.0457052 | standard |
| 4.36565 | 0.136817 | standard |
| 4.37887 | 0.154698 | standard |
| 4.38257 | 0.154775 | standard |
| 4.3958 | 0.136666 | standard |
| 4.40899 | 0.0457233 | standard |
| 5.87093 | 0.33044 | standard |
| 5.88809 | 0.330323 | standard |
| 7.3716 | 0.450343 | standard |
| 7.38586 | 0.579925 | standard |
| 7.42559 | 0.080366 | standard |
| 7.44148 | 0.168171 | standard |
| 7.45632 | 0.321012 | standard |
| 7.47129 | 0.419676 | standard |
| 7.48529 | 0.408526 | standard |
| 7.49962 | 0.123491 | standard |
| 0.765022 | 1.00001 | standard |
| 0.775996 | 0.999353 | standard |
| 4.35717 | 0.0457255 | standard |
| 4.36815 | 0.136565 | standard |
| 4.37922 | 0.15543 | standard |
| 4.38223 | 0.15531 | standard |
| 4.3933 | 0.13693 | standard |
| 4.40434 | 0.0456851 | standard |
| 5.87232 | 0.330383 | standard |
| 5.8866 | 0.330377 | standard |
| 7.3729 | 0.46704 | standard |
| 7.3849 | 0.584135 | standard |
| 7.42889 | 0.0885645 | standard |
| 7.44216 | 0.188967 | standard |
| 7.45483 | 0.295325 | standard |
| 7.47297 | 0.394156 | standard |
| 7.48484 | 0.433591 | standard |
| 7.49743 | 0.140784 | standard |
| 0.765815 | 0.997313 | standard |
| 0.775228 | 1.00001 | standard |
| 4.36054 | 0.0456921 | standard |
| 4.36999 | 0.135835 | standard |
| 4.37943 | 0.155143 | standard |
| 4.38202 | 0.155139 | standard |
| 4.39152 | 0.136623 | standard |
| 4.40097 | 0.0457012 | standard |
| 5.87331 | 0.330467 | standard |
| 5.88561 | 0.330182 | standard |
| 7.37382 | 0.481407 | standard |
| 7.38415 | 0.581849 | standard |
| 7.43126 | 0.0960164 | standard |
| 7.44261 | 0.206498 | standard |
| 7.45363 | 0.275853 | standard |
| 7.47426 | 0.382052 | standard |
| 7.48464 | 0.450115 | standard |
| 7.49571 | 0.157483 | standard |
| 0.766112 | 1.00001 | standard |
| 0.774856 | 0.999064 | standard |
| 4.36183 | 0.0456601 | standard |
| 4.37068 | 0.136618 | standard |
| 4.37952 | 0.155265 | standard |
| 4.38193 | 0.155351 | standard |
| 4.39076 | 0.136828 | standard |
| 4.39958 | 0.0456963 | standard |
| 5.87371 | 0.330284 | standard |
| 5.88511 | 0.330356 | standard |
| 7.3742 | 0.483756 | standard |
| 7.38392 | 0.580168 | standard |
| 7.43217 | 0.0995954 | standard |
| 7.44276 | 0.215713 | standard |
| 7.45314 | 0.2714 | standard |
| 7.47482 | 0.373451 | standard |
| 7.48456 | 0.457478 | standard |
| 7.49496 | 0.165348 | standard |
| 0.766409 | 0.99812 | standard |
| 0.774633 | 1.00001 | standard |
| 4.36302 | 0.0456732 | standard |
| 4.37131 | 0.136791 | standard |
| 4.37958 | 0.152645 | standard |
| 4.38183 | 0.152767 | standard |
| 4.39014 | 0.136756 | standard |
| 4.39839 | 0.0456953 | standard |
| 5.87411 | 0.3281 | standard |
| 5.88481 | 0.330179 | standard |
| 7.37454 | 0.488254 | standard |
| 7.38363 | 0.583575 | standard |
| 7.43293 | 0.103863 | standard |
| 7.44292 | 0.222412 | standard |
| 7.45264 | 0.262735 | standard |
| 7.47533 | 0.363939 | standard |
| 7.48447 | 0.460966 | standard |
| 7.49432 | 0.174197 | standard |
| 0.766806 | 1.00001 | standard |
| 0.774138 | 1.00001 | standard |
| 4.365 | 0.0456863 | standard |
| 4.37236 | 0.136927 | standard |
| 4.37977 | 0.155841 | standard |
| 4.38174 | 0.155881 | standard |
| 4.38915 | 0.136352 | standard |
| 4.39641 | 0.0457788 | standard |
| 5.8747 | 0.330412 | standard |
| 5.88422 | 0.330411 | standard |
| 7.37504 | 0.499914 | standard |
| 7.3832 | 0.583506 | standard |
| 7.43429 | 0.109665 | standard |
| 7.44311 | 0.237054 | standard |
| 7.45188 | 0.252296 | standard |
| 7.47618 | 0.359214 | standard |
| 7.48441 | 0.471395 | standard |
| 7.49311 | 0.186065 | standard |
| 0.767004 | 1.00001 | standard |
| 0.77394 | 1.00001 | standard |
| 4.36589 | 0.0457657 | standard |
| 4.37279 | 0.136213 | standard |
| 4.37976 | 0.155593 | standard |
| 4.38165 | 0.155536 | standard |
| 4.38866 | 0.136828 | standard |
| 4.39562 | 0.0456953 | standard |
| 5.8749 | 0.330386 | standard |
| 5.88392 | 0.330386 | standard |
| 7.37531 | 0.503021 | standard |
| 7.38301 | 0.581616 | standard |
| 7.43481 | 0.112551 | standard |
| 7.44321 | 0.243065 | standard |
| 7.45156 | 0.24819 | standard |
| 7.47654 | 0.357718 | standard |
| 7.48437 | 0.47612 | standard |
| 7.49262 | 0.186669 | standard |
| 0.767202 | 1.00001 | standard |
| 0.773766 | 0.9982 | standard |
| 4.36659 | 0.0457064 | standard |
| 4.37319 | 0.136707 | standard |
| 4.37985 | 0.155344 | standard |
| 4.38166 | 0.155414 | standard |
| 4.38826 | 0.136813 | standard |
| 4.39492 | 0.045637 | standard |
| 5.8752 | 0.330376 | standard |
| 5.88372 | 0.330376 | standard |
| 7.37551 | 0.505553 | standard |
| 7.38282 | 0.581541 | standard |
| 7.43531 | 0.114634 | standard |
| 7.44327 | 0.250777 | standard |
| 7.45116 | 0.243619 | standard |
| 7.47687 | 0.344871 | standard |
| 7.48434 | 0.481819 | standard |
| 7.49214 | 0.191231 | standard |
| 0.767995 | 1.00001 | standard |
| 0.773048 | 1.00001 | standard |
| 4.36986 | 0.0457185 | standard |
| 4.37493 | 0.137151 | standard |
| 4.38003 | 0.155504 | standard |
| 4.38141 | 0.155076 | standard |
| 4.38658 | 0.13617 | standard |
| 4.39165 | 0.0456864 | standard |
| 5.87609 | 0.330278 | standard |
| 5.88273 | 0.330278 | standard |
| 7.37638 | 0.516278 | standard |
| 7.38209 | 0.57813 | standard |
| 7.43746 | 0.125035 | standard |
| 7.44362 | 0.274884 | standard |
| 7.4497 | 0.2248 | standard |
| 7.47837 | 0.335637 | standard |
| 7.48423 | 0.496409 | standard |
| 7.4902 | 0.213406 | standard |