Quinazoline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02705 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H | |
| Note 1 | 15?16 | |
| Note 2 | 12,14?11,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Quinazoline | 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 | |
|---|---|---|---|---|---|---|
| 11 | 7.839 | 7.434 | 8.737 | 1.5 | 0 | 0 |
| 12 | 0 | 8.11 | 1.5 | 8.737 | 0 | 0 |
| 13 | 0 | 0 | 8.179 | 0.5 | 0 | 0 |
| 14 | 0 | 0 | 0 | 8.059 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 9.213 | 0.4 |
| 16 | 0 | 0 | 0 | 0 | 0 | 9.558 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.8243 | 0.163608 | standard |
| 7.82645 | 0.167507 | standard |
| 7.83874 | 0.345828 | standard |
| 7.85091 | 0.194647 | standard |
| 7.85321 | 0.190799 | standard |
| 8.05035 | 0.240374 | standard |
| 8.05208 | 0.252847 | standard |
| 8.06477 | 0.433043 | standard |
| 8.06635 | 0.424733 | standard |
| 8.09666 | 0.244947 | standard |
| 8.09848 | 0.253798 | standard |
| 8.11085 | 0.341438 | standard |
| 8.12329 | 0.134002 | standard |
| 8.12512 | 0.136124 | standard |
| 8.17172 | 0.366834 | standard |
| 8.18618 | 0.338892 | standard |
| 9.21346 | 1.0007 | standard |
| 9.55813 | 1.0007 | standard |
| 7.57014 | 0.0315851 | standard |
| 7.67687 | 0.0536021 | standard |
| 7.70146 | 0.0552151 | standard |
| 7.7336 | 0.0528531 | standard |
| 7.80154 | 0.102089 | standard |
| 7.98682 | 0.505838 | standard |
| 8.0585 | 1.0 | standard |
| 8.25408 | 0.0944 | standard |
| 8.30839 | 0.113187 | standard |
| 9.21349 | 0.622308 | standard |
| 9.55811 | 0.621808 | standard |
| 7.66781 | 0.053996 | standard |
| 7.7331 | 0.0838992 | standard |
| 7.75817 | 0.0950471 | standard |
| 7.81292 | 0.144761 | standard |
| 7.88483 | 0.203508 | standard |
| 7.95263 | 0.351316 | standard |
| 8.06098 | 1.0 | standard |
| 8.11423 | 0.785795 | standard |
| 8.26092 | 0.191122 | standard |
| 9.21346 | 0.819087 | standard |
| 9.55818 | 0.817857 | standard |
| 7.71449 | 0.0752171 | standard |
| 7.75854 | 0.10432 | standard |
| 7.78492 | 0.123745 | standard |
| 7.82041 | 0.210902 | standard |
| 7.86374 | 0.189378 | standard |
| 7.88698 | 0.217611 | standard |
| 7.93004 | 0.285071 | standard |
| 8.00083 | 0.164925 | standard |
| 8.06398 | 1.0 | standard |
| 8.12436 | 0.749763 | standard |
| 8.23905 | 0.264372 | standard |
| 9.21346 | 0.936234 | standard |
| 9.55818 | 0.937474 | standard |
| 7.72961 | 0.0837613 | standard |
| 7.76696 | 0.110411 | standard |
| 7.79335 | 0.133743 | standard |
| 7.82338 | 0.228906 | standard |
| 7.86228 | 0.178713 | standard |
| 7.88574 | 0.217953 | standard |
| 7.92192 | 0.272295 | standard |
| 8.00293 | 0.148478 | standard |
| 8.06487 | 1.0 | standard |
| 8.09129 | 0.554434 | standard |
| 8.13157 | 0.696952 | standard |
| 8.2314 | 0.296934 | standard |
| 9.21346 | 0.968604 | standard |
| 9.55818 | 0.9701 | standard |
| 7.68649 | 0.0121681 | standard |
| 7.74147 | 0.0918791 | standard |
| 7.77365 | 0.115984 | standard |
| 7.80009 | 0.14362 | standard |
| 7.82536 | 0.236073 | standard |
| 7.84187 | 0.175286 | standard |
| 7.86173 | 0.165659 | standard |
| 7.88396 | 0.218667 | standard |
| 7.91503 | 0.264962 | standard |
| 7.96966 | 0.0600712 | standard |
| 8.00964 | 0.139222 | standard |
| 8.066 | 0.997423 | standard |
| 8.13364 | 0.679668 | standard |
| 8.22321 | 0.310448 | standard |
| 9.21346 | 0.998218 | standard |
| 9.55818 | 1.0 | standard |
| 7.79263 | 0.123274 | standard |
| 7.80393 | 0.133425 | standard |
| 7.82626 | 0.181653 | standard |
| 7.83648 | 0.298959 | standard |
| 7.84571 | 0.20214 | standard |
| 7.86913 | 0.196755 | standard |
| 7.88007 | 0.213048 | standard |
| 7.92758 | 0.0133461 | standard |
| 8.03509 | 0.147852 | standard |
| 8.06848 | 0.58843 | standard |
| 8.07821 | 0.769119 | standard |
| 8.11127 | 0.283484 | standard |
| 8.11713 | 0.294921 | standard |
| 8.15858 | 0.484877 | standard |
| 8.20067 | 0.315544 | standard |
| 9.21346 | 0.996167 | standard |
| 9.55818 | 1.0 | standard |
| 7.8088 | 0.14076 | standard |
| 7.81475 | 0.14907 | standard |
| 7.83789 | 0.323085 | standard |
| 7.86111 | 0.194959 | standard |
| 7.86693 | 0.198849 | standard |
| 8.03908 | 0.150429 | standard |
| 8.04384 | 0.182928 | standard |
| 8.0673 | 0.495648 | standard |
| 8.07247 | 0.458583 | standard |
| 8.08622 | 0.334903 | standard |
| 8.0898 | 0.342044 | standard |
| 8.1136 | 0.310225 | standard |
| 8.13885 | 0.107998 | standard |
| 8.14246 | 0.115979 | standard |
| 8.16446 | 0.393112 | standard |
| 8.19328 | 0.325707 | standard |
| 9.21346 | 1.00018 | standard |
| 9.55818 | 0.99444 | standard |
| 7.81661 | 0.15096 | standard |
| 7.82049 | 0.156817 | standard |
| 7.83836 | 0.332021 | standard |
| 7.85623 | 0.193545 | standard |
| 7.86011 | 0.194973 | standard |
| 8.04501 | 0.190733 | standard |
| 8.04804 | 0.212667 | standard |
| 8.06635 | 0.463172 | standard |
| 8.06953 | 0.438998 | standard |
| 8.09107 | 0.278744 | standard |
| 8.09389 | 0.290512 | standard |
| 8.11204 | 0.325803 | standard |
| 8.13086 | 0.116852 | standard |
| 8.13352 | 0.120849 | standard |
| 8.16803 | 0.378006 | standard |
| 8.18969 | 0.331015 | standard |
| 9.21351 | 1.0 | standard |
| 9.55818 | 0.999992 | standard |
| 7.82124 | 0.157545 | standard |
| 7.82407 | 0.162186 | standard |
| 7.83859 | 0.337721 | standard |
| 7.85313 | 0.192642 | standard |
| 7.85595 | 0.19123 | standard |
| 8.04838 | 0.220669 | standard |
| 8.05045 | 0.235848 | standard |
| 8.06548 | 0.440128 | standard |
| 8.06768 | 0.427946 | standard |
| 8.09435 | 0.257697 | standard |
| 8.09654 | 0.267828 | standard |
| 8.11126 | 0.334184 | standard |
| 8.12624 | 0.125705 | standard |
| 8.12844 | 0.128593 | standard |
| 8.17014 | 0.368475 | standard |
| 8.18759 | 0.334921 | standard |
| 9.21351 | 1.0 | standard |
| 9.55818 | 0.999995 | standard |
| 7.8243 | 0.163609 | standard |
| 7.82645 | 0.167508 | standard |
| 7.83874 | 0.34583 | standard |
| 7.85091 | 0.194648 | standard |
| 7.85321 | 0.1908 | standard |
| 8.05035 | 0.240375 | standard |
| 8.05208 | 0.252848 | standard |
| 8.06477 | 0.433047 | standard |
| 8.06635 | 0.424737 | standard |
| 8.09666 | 0.24495 | standard |
| 8.09848 | 0.253801 | standard |
| 8.11085 | 0.341439 | standard |
| 8.12329 | 0.134003 | standard |
| 8.12512 | 0.136124 | standard |
| 8.17172 | 0.366837 | standard |
| 8.18618 | 0.338895 | standard |
| 9.21346 | 1.0007 | standard |
| 9.55813 | 1.0007 | standard |
| 7.82644 | 0.163761 | standard |
| 7.82827 | 0.167324 | standard |
| 7.83884 | 0.342745 | standard |
| 7.84931 | 0.192535 | standard |
| 7.85114 | 0.189127 | standard |
| 8.05189 | 0.253583 | standard |
| 8.05311 | 0.260427 | standard |
| 8.06423 | 0.417716 | standard |
| 8.06547 | 0.415555 | standard |
| 8.0984 | 0.234515 | standard |
| 8.09989 | 0.242009 | standard |
| 8.11054 | 0.338757 | standard |
| 8.12123 | 0.136801 | standard |
| 8.1229 | 0.138406 | standard |
| 8.17282 | 0.35782 | standard |
| 8.17373 | 0.355255 | standard |
| 8.18515 | 0.337577 | standard |
| 9.21346 | 1.00102 | standard |
| 9.55818 | 0.988313 | standard |
| 7.82733 | 0.166711 | standard |
| 7.82896 | 0.170086 | standard |
| 7.83885 | 0.3443 | standard |
| 7.84872 | 0.193657 | standard |
| 7.85035 | 0.190499 | standard |
| 8.05225 | 0.26146 | standard |
| 8.05362 | 0.265899 | standard |
| 8.06391 | 0.416188 | standard |
| 8.06506 | 0.410613 | standard |
| 8.09906 | 0.229751 | standard |
| 8.10051 | 0.237205 | standard |
| 8.11044 | 0.34457 | standard |
| 8.12044 | 0.141307 | standard |
| 8.12191 | 0.142667 | standard |
| 8.17318 | 0.360568 | standard |
| 8.18473 | 0.333792 | standard |
| 8.18584 | 0.329709 | standard |
| 9.21346 | 1.00115 | standard |
| 9.55813 | 1.00115 | standard |
| 7.828 | 0.16709 | standard |
| 7.82958 | 0.17046 | standard |
| 7.83884 | 0.346932 | standard |
| 7.8481 | 0.192659 | standard |
| 7.84967 | 0.189438 | standard |
| 8.05275 | 0.267051 | standard |
| 8.05401 | 0.273646 | standard |
| 8.06375 | 0.412913 | standard |
| 8.06479 | 0.412335 | standard |
| 8.09962 | 0.226293 | standard |
| 8.10103 | 0.233619 | standard |
| 8.11035 | 0.345621 | standard |
| 8.11972 | 0.143531 | standard |
| 8.12113 | 0.144702 | standard |
| 8.17359 | 0.358537 | standard |
| 8.18447 | 0.344724 | standard |
| 9.21346 | 1.00127 | standard |
| 9.55813 | 1.00127 | standard |
| 7.82926 | 0.166027 | standard |
| 7.83069 | 0.169348 | standard |
| 7.83889 | 0.348689 | standard |
| 7.84721 | 0.192491 | standard |
| 7.84848 | 0.189677 | standard |
| 8.05452 | 0.282436 | standard |
| 8.0632 | 0.405199 | standard |
| 8.0642 | 0.395706 | standard |
| 8.10068 | 0.218542 | standard |
| 8.10195 | 0.225268 | standard |
| 8.11018 | 0.345785 | standard |
| 8.11864 | 0.149199 | standard |
| 8.11974 | 0.150027 | standard |
| 8.17429 | 0.357085 | standard |
| 8.17503 | 0.35668 | standard |
| 8.18385 | 0.342883 | standard |
| 9.21346 | 0.982909 | standard |
| 9.55818 | 1.0 | standard |
| 7.82975 | 0.167209 | standard |
| 7.8311 | 0.170442 | standard |
| 7.83888 | 0.347253 | standard |
| 7.84668 | 0.189163 | standard |
| 7.84803 | 0.185966 | standard |
| 8.054 | 0.283879 | standard |
| 8.05484 | 0.288357 | standard |
| 8.06314 | 0.398036 | standard |
| 8.06403 | 0.39916 | standard |
| 8.10116 | 0.217732 | standard |
| 8.10235 | 0.224194 | standard |
| 8.11015 | 0.343605 | standard |
| 8.11809 | 0.148209 | standard |
| 8.11928 | 0.148913 | standard |
| 8.17442 | 0.355975 | standard |
| 8.17528 | 0.351713 | standard |
| 8.18368 | 0.343602 | standard |
| 9.21346 | 0.981059 | standard |
| 9.55818 | 1.0 | standard |
| 7.83024 | 0.168868 | standard |
| 7.8315 | 0.172088 | standard |
| 7.83887 | 0.350065 | standard |
| 7.84641 | 0.194186 | standard |
| 7.8475 | 0.191502 | standard |
| 8.05427 | 0.286229 | standard |
| 8.055 | 0.286473 | standard |
| 8.06289 | 0.395969 | standard |
| 8.06386 | 0.391678 | standard |
| 8.10156 | 0.217773 | standard |
| 8.10265 | 0.223895 | standard |
| 8.11009 | 0.345959 | standard |
| 8.11756 | 0.147663 | standard |
| 8.11882 | 0.148123 | standard |
| 8.17474 | 0.358556 | standard |
| 8.17542 | 0.355018 | standard |
| 8.18348 | 0.34209 | standard |
| 8.18414 | 0.339001 | standard |
| 9.21351 | 1.0 | standard |
| 9.55818 | 0.999999 | standard |
| 7.83229 | 0.175991 | standard |
| 7.83321 | 0.178819 | standard |
| 7.83899 | 0.350495 | standard |
| 7.84467 | 0.186268 | standard |
| 7.84558 | 0.183361 | standard |
| 8.05552 | 0.297329 | standard |
| 8.05615 | 0.300318 | standard |
| 8.06222 | 0.387171 | standard |
| 8.06285 | 0.384521 | standard |
| 8.10341 | 0.214902 | standard |
| 8.10414 | 0.216959 | standard |
| 8.10996 | 0.348029 | standard |
| 8.11578 | 0.162325 | standard |
| 8.11651 | 0.160306 | standard |
| 8.17621 | 0.358105 | standard |
| 8.18267 | 0.358082 | standard |
| 9.21346 | 1.00335 | standard |
| 9.55813 | 1.00335 | standard |