5H-indeno[1,2-b]pyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03720 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H9N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2 | |
| Note 1 | higher field and COSY wouldd help |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5H-indeno[1,2-b]pyridine | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| 14 | 7.553 | 7.339 | 0 | 8.417 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.545 | 0 | 0 | 0 | 8.417 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.393 | 0 | 7.907 | 0 | 5.22 | 0 | 0 |
| 17 | 0 | 0 | 0 | 8.072 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.74 | 0 | 1.736 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.057 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 8.494 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.006 | -14.0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.006 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.00643 | 1.0 | standard |
| 7.38175 | 0.127844 | standard |
| 7.39053 | 0.143037 | standard |
| 7.39487 | 0.150826 | standard |
| 7.40364 | 0.136722 | standard |
| 7.53014 | 0.0472905 | standard |
| 7.54268 | 0.267701 | standard |
| 7.54913 | 0.247419 | standard |
| 7.55547 | 0.274042 | standard |
| 7.56799 | 0.0493679 | standard |
| 7.73229 | 0.167089 | standard |
| 7.73473 | 0.168644 | standard |
| 7.74546 | 0.157945 | standard |
| 7.7479 | 0.156275 | standard |
| 8.03733 | 0.0102133 | standard |
| 8.04308 | 0.0296233 | standard |
| 8.05025 | 0.175848 | standard |
| 8.05728 | 0.129348 | standard |
| 8.06452 | 0.285759 | standard |
| 8.07171 | 0.128273 | standard |
| 8.07874 | 0.169072 | standard |
| 8.08588 | 0.0283781 | standard |
| 8.09155 | 0.0101426 | standard |
| 8.4882 | 0.165482 | standard |
| 8.49067 | 0.171258 | standard |
| 8.49686 | 0.171257 | standard |
| 8.49932 | 0.165481 | standard |
| 4.00643 | 1.0 | standard |
| 7.203 | 0.076175 | standard |
| 7.32689 | 0.12072 | standard |
| 7.40941 | 0.32234 | standard |
| 7.48167 | 0.267533 | standard |
| 7.52337 | 0.337797 | standard |
| 7.57961 | 0.363363 | standard |
| 7.63788 | 0.608606 | standard |
| 7.68669 | 0.353216 | standard |
| 7.73876 | 0.196806 | standard |
| 7.87216 | 0.199674 | standard |
| 7.97895 | 0.383889 | standard |
| 8.02894 | 0.289042 | standard |
| 8.14149 | 0.188144 | standard |
| 8.19016 | 0.181061 | standard |
| 8.3007 | 0.047704 | standard |
| 8.41325 | 0.188602 | standard |
| 8.46047 | 0.180927 | standard |
| 8.53499 | 0.161255 | standard |
| 8.58227 | 0.141242 | standard |
| 4.00643 | 1.0 | standard |
| 7.27113 | 0.089433 | standard |
| 7.35719 | 0.122196 | standard |
| 7.40213 | 0.20738 | standard |
| 7.4866 | 0.363741 | standard |
| 7.57376 | 0.300264 | standard |
| 7.61022 | 0.386863 | standard |
| 7.67452 | 0.274059 | standard |
| 7.69707 | 0.301937 | standard |
| 7.80331 | 0.120911 | standard |
| 7.83142 | 0.114578 | standard |
| 7.92721 | 0.0955913 | standard |
| 8.00679 | 0.320239 | standard |
| 8.03356 | 0.270929 | standard |
| 8.11185 | 0.204025 | standard |
| 8.13927 | 0.199903 | standard |
| 8.21773 | 0.0407131 | standard |
| 8.43953 | 0.178889 | standard |
| 8.46774 | 0.177427 | standard |
| 8.52324 | 0.161929 | standard |
| 8.5516 | 0.148939 | standard |
| 4.00643 | 1.0 | standard |
| 7.30365 | 0.0979284 | standard |
| 7.36849 | 0.12465 | standard |
| 7.4023 | 0.181634 | standard |
| 7.46801 | 0.241516 | standard |
| 7.49049 | 0.279304 | standard |
| 7.51856 | 0.239777 | standard |
| 7.56934 | 0.281717 | standard |
| 7.59627 | 0.351904 | standard |
| 7.66248 | 0.123238 | standard |
| 7.68705 | 0.217724 | standard |
| 7.70727 | 0.220314 | standard |
| 7.78589 | 0.12738 | standard |
| 7.80594 | 0.121756 | standard |
| 7.9613 | 0.075394 | standard |
| 8.02469 | 0.291135 | standard |
| 8.11291 | 0.212077 | standard |
| 8.17528 | 0.0409111 | standard |
| 8.45283 | 0.174906 | standard |
| 8.47306 | 0.17614 | standard |
| 8.51645 | 0.16379 | standard |
| 8.53669 | 0.154386 | standard |
| 4.00643 | 1.0 | standard |
| 7.31413 | 0.101064 | standard |
| 7.3719 | 0.126621 | standard |
| 7.40175 | 0.17453 | standard |
| 7.45909 | 0.208371 | standard |
| 7.49843 | 0.261843 | standard |
| 7.52255 | 0.235839 | standard |
| 7.56773 | 0.275551 | standard |
| 7.59145 | 0.344624 | standard |
| 7.64696 | 0.093413 | standard |
| 7.6927 | 0.203903 | standard |
| 7.71022 | 0.20937 | standard |
| 7.78026 | 0.130052 | standard |
| 7.79788 | 0.125222 | standard |
| 7.97368 | 0.069788 | standard |
| 8.0305 | 0.289403 | standard |
| 8.10493 | 0.221444 | standard |
| 8.16 | 0.0412561 | standard |
| 8.4574 | 0.172551 | standard |
| 8.47505 | 0.175647 | standard |
| 8.51412 | 0.164452 | standard |
| 8.53179 | 0.155754 | standard |
| 4.00643 | 1.0 | standard |
| 7.32255 | 0.103638 | standard |
| 7.37457 | 0.128282 | standard |
| 7.40131 | 0.170519 | standard |
| 7.45323 | 0.211059 | standard |
| 7.50405 | 0.259726 | standard |
| 7.52561 | 0.233586 | standard |
| 7.56634 | 0.269768 | standard |
| 7.58757 | 0.338971 | standard |
| 7.63732 | 0.0826361 | standard |
| 7.69699 | 0.197863 | standard |
| 7.71261 | 0.203184 | standard |
| 7.77595 | 0.133026 | standard |
| 7.79144 | 0.128673 | standard |
| 7.98429 | 0.065935 | standard |
| 8.03473 | 0.289988 | standard |
| 8.09996 | 0.229706 | standard |
| 8.46096 | 0.171689 | standard |
| 8.47674 | 0.175735 | standard |
| 8.51207 | 0.165027 | standard |
| 8.52787 | 0.156885 | standard |
| 4.00643 | 1.0 | standard |
| 7.35878 | 0.118093 | standard |
| 7.38505 | 0.135584 | standard |
| 7.39816 | 0.159248 | standard |
| 7.42425 | 0.149933 | standard |
| 7.5003 | 0.0431514 | standard |
| 7.50433 | 0.04285 | standard |
| 7.52766 | 0.27506 | standard |
| 7.53471 | 0.216403 | standard |
| 7.56902 | 0.317505 | standard |
| 7.59261 | 0.054736 | standard |
| 7.59633 | 0.0551922 | standard |
| 7.71755 | 0.179392 | standard |
| 7.72501 | 0.181316 | standard |
| 7.75705 | 0.14661 | standard |
| 7.76452 | 0.144219 | standard |
| 8.01505 | 0.039115 | standard |
| 8.03712 | 0.186721 | standard |
| 8.05155 | 0.260156 | standard |
| 8.06447 | 0.203198 | standard |
| 8.07887 | 0.232806 | standard |
| 8.09329 | 0.160463 | standard |
| 8.11492 | 0.030912 | standard |
| 8.47726 | 0.166395 | standard |
| 8.48481 | 0.172483 | standard |
| 8.50301 | 0.170032 | standard |
| 8.51056 | 0.16382 | standard |
| 4.00643 | 1.0 | standard |
| 7.37046 | 0.123204 | standard |
| 7.38794 | 0.138796 | standard |
| 7.39661 | 0.155605 | standard |
| 7.41414 | 0.142509 | standard |
| 7.51498 | 0.0413367 | standard |
| 7.53527 | 0.281259 | standard |
| 7.54513 | 0.188536 | standard |
| 7.55258 | 0.196752 | standard |
| 7.56239 | 0.309538 | standard |
| 7.57621 | 0.0468929 | standard |
| 7.58265 | 0.0486647 | standard |
| 7.72476 | 0.172612 | standard |
| 7.72978 | 0.174321 | standard |
| 7.7511 | 0.151343 | standard |
| 7.75612 | 0.14936 | standard |
| 8.02916 | 0.0341729 | standard |
| 8.04355 | 0.189246 | standard |
| 8.05879 | 0.247265 | standard |
| 8.07068 | 0.234003 | standard |
| 8.08602 | 0.168625 | standard |
| 8.10032 | 0.0293415 | standard |
| 8.48267 | 0.16463 | standard |
| 8.48775 | 0.170738 | standard |
| 8.49988 | 0.170735 | standard |
| 8.50495 | 0.164623 | standard |
| 4.00643 | 1.0 | standard |
| 7.37611 | 0.125389 | standard |
| 7.38928 | 0.140612 | standard |
| 7.39584 | 0.153092 | standard |
| 7.40889 | 0.139671 | standard |
| 7.52258 | 0.042091 | standard |
| 7.53936 | 0.288106 | standard |
| 7.54724 | 0.194105 | standard |
| 7.55076 | 0.199351 | standard |
| 7.5586 | 0.306615 | standard |
| 7.57536 | 0.0475355 | standard |
| 7.72852 | 0.169734 | standard |
| 7.73226 | 0.171375 | standard |
| 7.74823 | 0.154408 | standard |
| 7.75196 | 0.152576 | standard |
| 8.03627 | 0.032655 | standard |
| 8.04677 | 0.176032 | standard |
| 8.0623 | 0.238356 | standard |
| 8.06448 | 0.243773 | standard |
| 8.0824 | 0.162358 | standard |
| 8.09284 | 0.0289843 | standard |
| 8.48544 | 0.164935 | standard |
| 8.48921 | 0.171011 | standard |
| 8.49832 | 0.17101 | standard |
| 8.50209 | 0.164932 | standard |
| 4.00643 | 1.0 | standard |
| 7.37947 | 0.126832 | standard |
| 7.39005 | 0.142143 | standard |
| 7.39526 | 0.151793 | standard |
| 7.40572 | 0.137888 | standard |
| 7.52713 | 0.0440695 | standard |
| 7.54154 | 0.292814 | standard |
| 7.54949 | 0.218176 | standard |
| 7.5566 | 0.304129 | standard |
| 7.57101 | 0.0483946 | standard |
| 7.73074 | 0.168012 | standard |
| 7.7337 | 0.169593 | standard |
| 7.74659 | 0.156438 | standard |
| 7.74955 | 0.154716 | standard |
| 8.04034 | 0.0314043 | standard |
| 8.04886 | 0.176931 | standard |
| 8.05692 | 0.144606 | standard |
| 8.06443 | 0.307584 | standard |
| 8.07203 | 0.143215 | standard |
| 8.08022 | 0.164675 | standard |
| 8.0886 | 0.0291763 | standard |
| 8.48706 | 0.165093 | standard |
| 8.49005 | 0.170876 | standard |
| 8.49748 | 0.170875 | standard |
| 8.50047 | 0.165091 | standard |
| 4.00643 | 1.0 | standard |
| 7.38175 | 0.127844 | standard |
| 7.39053 | 0.143038 | standard |
| 7.39487 | 0.150827 | standard |
| 7.40364 | 0.136722 | standard |
| 7.53014 | 0.0472905 | standard |
| 7.54268 | 0.267703 | standard |
| 7.54913 | 0.247421 | standard |
| 7.55547 | 0.274044 | standard |
| 7.56799 | 0.0493679 | standard |
| 7.73229 | 0.16709 | standard |
| 7.73473 | 0.168646 | standard |
| 7.74546 | 0.157946 | standard |
| 7.7479 | 0.156276 | standard |
| 8.03733 | 0.0102133 | standard |
| 8.04308 | 0.0296242 | standard |
| 8.05025 | 0.175849 | standard |
| 8.05728 | 0.12935 | standard |
| 8.06452 | 0.285761 | standard |
| 8.07171 | 0.128274 | standard |
| 8.07874 | 0.169073 | standard |
| 8.08588 | 0.0283781 | standard |
| 8.09156 | 0.0101434 | standard |
| 8.4882 | 0.165483 | standard |
| 8.49067 | 0.171259 | standard |
| 8.49686 | 0.171259 | standard |
| 8.49932 | 0.165482 | standard |
| 4.00643 | 1.0 | standard |
| 7.38334 | 0.128714 | standard |
| 7.39082 | 0.143504 | standard |
| 7.39458 | 0.149791 | standard |
| 7.40206 | 0.135848 | standard |
| 7.53227 | 0.0507476 | standard |
| 7.54286 | 0.228624 | standard |
| 7.54912 | 0.268645 | standard |
| 7.55532 | 0.235494 | standard |
| 7.56595 | 0.0519609 | standard |
| 7.73335 | 0.165668 | standard |
| 7.73546 | 0.167234 | standard |
| 7.74464 | 0.158651 | standard |
| 7.74675 | 0.156994 | standard |
| 8.03916 | 0.00847709 | standard |
| 8.04495 | 0.0279736 | standard |
| 8.0511 | 0.175609 | standard |
| 8.05595 | 0.0956635 | standard |
| 8.05819 | 0.102746 | standard |
| 8.06284 | 0.202604 | standard |
| 8.06603 | 0.205128 | standard |
| 8.07066 | 0.101371 | standard |
| 8.07306 | 0.0945621 | standard |
| 8.07777 | 0.171869 | standard |
| 8.08404 | 0.027455 | standard |
| 8.08971 | 0.00845217 | standard |
| 8.48896 | 0.165216 | standard |
| 8.4911 | 0.171182 | standard |
| 8.49633 | 0.171182 | standard |
| 8.49847 | 0.165216 | standard |
| 4.00643 | 1.0 | standard |
| 7.38403 | 0.12934 | standard |
| 7.39101 | 0.144377 | standard |
| 7.39448 | 0.149544 | standard |
| 7.40146 | 0.135219 | standard |
| 7.53314 | 0.0522823 | standard |
| 7.54287 | 0.222382 | standard |
| 7.54481 | 0.194937 | standard |
| 7.54917 | 0.279212 | standard |
| 7.55353 | 0.197159 | standard |
| 7.55547 | 0.224916 | standard |
| 7.56508 | 0.0536983 | standard |
| 7.73384 | 0.16574 | standard |
| 7.73576 | 0.16728 | standard |
| 7.74433 | 0.160171 | standard |
| 7.74626 | 0.158556 | standard |
| 8.0399 | 0.00777867 | standard |
| 8.04562 | 0.0270013 | standard |
| 8.05149 | 0.175849 | standard |
| 8.05558 | 0.0931062 | standard |
| 8.0583 | 0.0966409 | standard |
| 8.06236 | 0.194387 | standard |
| 8.06652 | 0.199817 | standard |
| 8.07058 | 0.0963386 | standard |
| 8.07329 | 0.0930259 | standard |
| 8.07728 | 0.175864 | standard |
| 8.08327 | 0.0266126 | standard |
| 8.08898 | 0.00770416 | standard |
| 8.48935 | 0.166035 | standard |
| 8.4913 | 0.171823 | standard |
| 8.49623 | 0.171823 | standard |
| 8.49818 | 0.166034 | standard |
| 4.00643 | 1.0 | standard |
| 7.38453 | 0.13051 | standard |
| 7.39111 | 0.144371 | standard |
| 7.39439 | 0.148048 | standard |
| 7.40097 | 0.134703 | standard |
| 7.53393 | 0.0543451 | standard |
| 7.54291 | 0.214704 | standard |
| 7.54539 | 0.182298 | standard |
| 7.54911 | 0.282816 | standard |
| 7.55297 | 0.184528 | standard |
| 7.55532 | 0.218899 | standard |
| 7.5644 | 0.0544932 | standard |
| 7.73412 | 0.16321 | standard |
| 7.73598 | 0.165416 | standard |
| 7.74402 | 0.160385 | standard |
| 7.74588 | 0.158134 | standard |
| 8.04057 | 0.007141 | standard |
| 8.04619 | 0.0258485 | standard |
| 8.05188 | 0.179512 | standard |
| 8.0553 | 0.0926232 | standard |
| 8.05857 | 0.0949952 | standard |
| 8.0619 | 0.19741 | standard |
| 8.06697 | 0.199679 | standard |
| 8.0703 | 0.0951438 | standard |
| 8.07357 | 0.092416 | standard |
| 8.07699 | 0.177071 | standard |
| 8.08268 | 0.0257292 | standard |
| 8.08831 | 0.00711189 | standard |
| 8.48953 | 0.164808 | standard |
| 8.49141 | 0.170729 | standard |
| 8.49602 | 0.170729 | standard |
| 8.4979 | 0.164808 | standard |
| 4.00643 | 1.0 | standard |
| 7.38552 | 0.130955 | standard |
| 7.3913 | 0.145787 | standard |
| 7.39419 | 0.148044 | standard |
| 7.40008 | 0.133448 | standard |
| 7.53521 | 0.0578534 | standard |
| 7.54321 | 0.210931 | standard |
| 7.54622 | 0.170999 | standard |
| 7.54917 | 0.290903 | standard |
| 7.55199 | 0.171513 | standard |
| 7.55512 | 0.210168 | standard |
| 7.56312 | 0.0578252 | standard |
| 7.73478 | 0.161412 | standard |
| 7.7365 | 0.163058 | standard |
| 7.74361 | 0.162552 | standard |
| 7.74519 | 0.160961 | standard |
| 8.04161 | 0.00604521 | standard |
| 8.04716 | 0.0237143 | standard |
| 8.05245 | 0.186274 | standard |
| 8.05482 | 0.0950371 | standard |
| 8.05893 | 0.0969886 | standard |
| 8.0614 | 0.198113 | standard |
| 8.06747 | 0.201303 | standard |
| 8.07391 | 0.0940369 | standard |
| 8.07642 | 0.182312 | standard |
| 8.08171 | 0.0236 | standard |
| 8.08727 | 0.00602128 | standard |
| 8.49 | 0.163537 | standard |
| 8.49173 | 0.169709 | standard |
| 8.49582 | 0.172255 | standard |
| 8.49741 | 0.166526 | standard |
| 4.00643 | 1.0 | standard |
| 7.38591 | 0.130978 | standard |
| 7.3914 | 0.145289 | standard |
| 7.3942 | 0.14754 | standard |
| 7.39968 | 0.133529 | standard |
| 7.5357 | 0.0597519 | standard |
| 7.54333 | 0.209767 | standard |
| 7.54668 | 0.170243 | standard |
| 7.54916 | 0.29397 | standard |
| 7.55165 | 0.170414 | standard |
| 7.555 | 0.208567 | standard |
| 7.56262 | 0.0597407 | standard |
| 7.73509 | 0.164132 | standard |
| 7.73659 | 0.165679 | standard |
| 7.74341 | 0.162585 | standard |
| 7.74491 | 0.161008 | standard |
| 8.04198 | 0.00557412 | standard |
| 8.04744 | 0.02231 | standard |
| 8.05264 | 0.18562 | standard |
| 8.06109 | 0.195055 | standard |
| 8.06769 | 0.195056 | standard |
| 8.07613 | 0.185619 | standard |
| 8.08133 | 0.0223088 | standard |
| 8.08679 | 0.00557212 | standard |
| 8.49019 | 0.163401 | standard |
| 8.49183 | 0.169534 | standard |
| 8.49571 | 0.172216 | standard |
| 8.49722 | 0.166499 | standard |
| 4.00643 | 1.0 | standard |
| 7.38621 | 0.130892 | standard |
| 7.3915 | 0.145767 | standard |
| 7.3941 | 0.147898 | standard |
| 7.39938 | 0.133319 | standard |
| 7.53621 | 0.0619549 | standard |
| 7.54343 | 0.204254 | standard |
| 7.54703 | 0.171416 | standard |
| 7.54916 | 0.296906 | standard |
| 7.5513 | 0.171716 | standard |
| 7.55486 | 0.210251 | standard |
| 7.56212 | 0.0618878 | standard |
| 7.73526 | 0.161232 | standard |
| 7.73681 | 0.162865 | standard |
| 7.74319 | 0.159973 | standard |
| 7.74473 | 0.158307 | standard |
| 8.04236 | 0.00515102 | standard |
| 8.04784 | 0.0213507 | standard |
| 8.05283 | 0.188372 | standard |
| 8.06088 | 0.195422 | standard |
| 8.06789 | 0.194924 | standard |
| 8.07594 | 0.189117 | standard |
| 8.08104 | 0.0210573 | standard |
| 8.08641 | 0.00517215 | standard |
| 8.49038 | 0.163603 | standard |
| 8.49194 | 0.16978 | standard |
| 8.49561 | 0.172632 | standard |
| 8.49703 | 0.166894 | standard |
| 4.00643 | 1.0 | standard |
| 7.38779 | 0.132288 | standard |
| 7.39178 | 0.146703 | standard |
| 7.39381 | 0.146704 | standard |
| 7.3978 | 0.132291 | standard |
| 7.53831 | 0.070367 | standard |
| 7.54395 | 0.202752 | standard |
| 7.54923 | 0.318191 | standard |
| 7.55444 | 0.206346 | standard |
| 7.56001 | 0.0704437 | standard |
| 7.73633 | 0.15914 | standard |
| 7.73753 | 0.160791 | standard |
| 7.74249 | 0.164741 | standard |
| 7.74355 | 0.163271 | standard |
| 8.04899 | 0.0139684 | standard |
| 8.05377 | 0.204993 | standard |
| 8.05993 | 0.206625 | standard |
| 8.06413 | 0.0256662 | standard |
| 8.06464 | 0.0256662 | standard |
| 8.06884 | 0.206625 | standard |
| 8.07501 | 0.204992 | standard |
| 8.07978 | 0.0139676 | standard |
| 8.49114 | 0.162931 | standard |
| 8.49236 | 0.169136 | standard |
| 8.49519 | 0.172828 | standard |
| 8.49627 | 0.167272 | standard |