(2-Methyl-2H-indazol-3-yl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01921 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-5,12H,6H2,1H3 | |
| Note 1 | 20,21 low intensity (partially saturated) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (2-Methyl-2H-indazol-3-yl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|
| 13 | 4.193 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 4.193 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 4.193 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.213 | 7.483 | 9.099 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.426 | 0 | 9.099 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.834 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.648 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.084 | -14.0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.084 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666606 | standard |
| 7.19914 | 0.0813093 | standard |
| 7.21186 | 0.113044 | standard |
| 7.214 | 0.107433 | standard |
| 7.22675 | 0.0911957 | standard |
| 7.41224 | 0.0854018 | standard |
| 7.42508 | 0.103853 | standard |
| 7.42717 | 0.117136 | standard |
| 7.43985 | 0.0873592 | standard |
| 7.64062 | 0.179535 | standard |
| 7.65579 | 0.157537 | standard |
| 7.82679 | 0.169367 | standard |
| 7.84196 | 0.168023 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.667131 | standard |
| 6.96054 | 0.0191631 | standard |
| 6.99893 | 0.0251171 | standard |
| 7.10892 | 0.0522021 | standard |
| 7.15053 | 0.063345 | standard |
| 7.21729 | 0.079282 | standard |
| 7.28483 | 0.11066 | standard |
| 7.3624 | 0.148756 | standard |
| 7.44103 | 0.222262 | standard |
| 7.57634 | 0.268315 | standard |
| 7.74307 | 0.181184 | standard |
| 7.90058 | 0.048776 | standard |
| 7.96575 | 0.083993 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666726 | standard |
| 7.06419 | 0.0338161 | standard |
| 7.17612 | 0.085897 | standard |
| 7.2097 | 0.0510731 | standard |
| 7.29267 | 0.145114 | standard |
| 7.31374 | 0.149995 | standard |
| 7.43504 | 0.16937 | standard |
| 7.49655 | 0.0499991 | standard |
| 7.54584 | 0.120528 | standard |
| 7.59396 | 0.187642 | standard |
| 7.76872 | 0.189497 | standard |
| 7.91648 | 0.106956 | standard |
| 8.02253 | 0.00705213 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666525 | standard |
| 7.10003 | 0.043571 | standard |
| 7.18915 | 0.0992042 | standard |
| 7.29964 | 0.124262 | standard |
| 7.32327 | 0.103948 | standard |
| 7.43312 | 0.154381 | standard |
| 7.52003 | 0.101116 | standard |
| 7.60692 | 0.19823 | standard |
| 7.71641 | 0.083642 | standard |
| 7.78503 | 0.182931 | standard |
| 7.89389 | 0.126978 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666765 | standard |
| 7.11295 | 0.047434 | standard |
| 7.19303 | 0.102709 | standard |
| 7.28851 | 0.119469 | standard |
| 7.33597 | 0.0917796 | standard |
| 7.43238 | 0.150278 | standard |
| 7.51093 | 0.0982312 | standard |
| 7.61046 | 0.20462 | standard |
| 7.70768 | 0.0911621 | standard |
| 7.78976 | 0.18551 | standard |
| 7.88704 | 0.13437 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666597 | standard |
| 7.12339 | 0.0504524 | standard |
| 7.19601 | 0.104922 | standard |
| 7.28265 | 0.119976 | standard |
| 7.34431 | 0.0895517 | standard |
| 7.43185 | 0.147115 | standard |
| 7.5034 | 0.0967161 | standard |
| 7.61308 | 0.207943 | standard |
| 7.70109 | 0.0984074 | standard |
| 7.79359 | 0.187475 | standard |
| 7.88164 | 0.140158 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.66647 | standard |
| 7.16966 | 0.0670149 | standard |
| 7.20722 | 0.11168 | standard |
| 7.21372 | 0.100501 | standard |
| 7.25179 | 0.107452 | standard |
| 7.38439 | 0.0857702 | standard |
| 7.4292 | 0.130619 | standard |
| 7.46647 | 0.0905164 | standard |
| 7.6277 | 0.199241 | standard |
| 7.67281 | 0.133917 | standard |
| 7.81253 | 0.181052 | standard |
| 7.8577 | 0.157206 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666674 | standard |
| 7.18457 | 0.0738446 | standard |
| 7.20988 | 0.112614 | standard |
| 7.21414 | 0.104677 | standard |
| 7.23964 | 0.100171 | standard |
| 7.39831 | 0.0853272 | standard |
| 7.42823 | 0.12406 | standard |
| 7.45329 | 0.0887168 | standard |
| 7.63387 | 0.19025 | standard |
| 7.66409 | 0.145739 | standard |
| 7.81952 | 0.175948 | standard |
| 7.84974 | 0.16192 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666722 | standard |
| 7.19196 | 0.0770913 | standard |
| 7.21092 | 0.112797 | standard |
| 7.2142 | 0.105895 | standard |
| 7.2333 | 0.0957169 | standard |
| 7.40525 | 0.0853571 | standard |
| 7.42482 | 0.100719 | standard |
| 7.42772 | 0.120975 | standard |
| 7.44659 | 0.0879094 | standard |
| 7.63719 | 0.18512 | standard |
| 7.65985 | 0.15165 | standard |
| 7.82314 | 0.172824 | standard |
| 7.84583 | 0.164841 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666662 | standard |
| 7.19627 | 0.0795094 | standard |
| 7.21145 | 0.112409 | standard |
| 7.2141 | 0.106249 | standard |
| 7.22938 | 0.0932331 | standard |
| 7.40942 | 0.0853841 | standard |
| 7.42491 | 0.102345 | standard |
| 7.4274 | 0.118633 | standard |
| 7.44253 | 0.0875743 | standard |
| 7.63923 | 0.181952 | standard |
| 7.65737 | 0.155054 | standard |
| 7.8253 | 0.17096 | standard |
| 7.8435 | 0.16644 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666567 | standard |
| 7.19914 | 0.0812903 | standard |
| 7.21186 | 0.113045 | standard |
| 7.214 | 0.107434 | standard |
| 7.22675 | 0.0911957 | standard |
| 7.41224 | 0.0854007 | standard |
| 7.42508 | 0.103838 | standard |
| 7.42717 | 0.117132 | standard |
| 7.43985 | 0.0873582 | standard |
| 7.64062 | 0.179514 | standard |
| 7.65579 | 0.157536 | standard |
| 7.82679 | 0.169366 | standard |
| 7.84196 | 0.168003 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666577 | standard |
| 7.20122 | 0.0823534 | standard |
| 7.21202 | 0.111246 | standard |
| 7.21398 | 0.106373 | standard |
| 7.22482 | 0.0903582 | standard |
| 7.41423 | 0.0854393 | standard |
| 7.42518 | 0.104183 | standard |
| 7.42705 | 0.115308 | standard |
| 7.43787 | 0.0872953 | standard |
| 7.64161 | 0.177799 | standard |
| 7.6546 | 0.159331 | standard |
| 7.82788 | 0.1691 | standard |
| 7.84087 | 0.168252 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666576 | standard |
| 7.20202 | 0.0830523 | standard |
| 7.21211 | 0.111705 | standard |
| 7.21389 | 0.107388 | standard |
| 7.22413 | 0.0894851 | standard |
| 7.41502 | 0.0850723 | standard |
| 7.42525 | 0.104602 | standard |
| 7.42701 | 0.114742 | standard |
| 7.43708 | 0.0875133 | standard |
| 7.642 | 0.177144 | standard |
| 7.65415 | 0.159722 | standard |
| 7.82828 | 0.168635 | standard |
| 7.84037 | 0.168652 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666625 | standard |
| 7.20271 | 0.0832713 | standard |
| 7.21219 | 0.111039 | standard |
| 7.21391 | 0.107157 | standard |
| 7.22343 | 0.0890012 | standard |
| 7.41571 | 0.0848394 | standard |
| 7.42535 | 0.106644 | standard |
| 7.4269 | 0.115629 | standard |
| 7.43638 | 0.0874793 | standard |
| 7.6424 | 0.176711 | standard |
| 7.65375 | 0.160272 | standard |
| 7.82867 | 0.168703 | standard |
| 7.83998 | 0.168687 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666764 | standard |
| 7.2039 | 0.0839932 | standard |
| 7.21239 | 0.111902 | standard |
| 7.21382 | 0.108958 | standard |
| 7.22234 | 0.0885002 | standard |
| 7.41685 | 0.0855312 | standard |
| 7.4254 | 0.10706 | standard |
| 7.42682 | 0.113957 | standard |
| 7.43529 | 0.0870452 | standard |
| 7.643 | 0.174601 | standard |
| 7.65311 | 0.162729 | standard |
| 7.82927 | 0.168717 | standard |
| 7.83938 | 0.168712 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666683 | standard |
| 7.2044 | 0.0841203 | standard |
| 7.21237 | 0.110963 | standard |
| 7.21379 | 0.108025 | standard |
| 7.22184 | 0.0881642 | standard |
| 7.41735 | 0.0853482 | standard |
| 7.42542 | 0.106168 | standard |
| 7.42683 | 0.112931 | standard |
| 7.4348 | 0.0870093 | standard |
| 7.64324 | 0.173894 | standard |
| 7.65281 | 0.163033 | standard |
| 7.82956 | 0.168723 | standard |
| 7.83908 | 0.168719 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.66668 | standard |
| 7.20479 | 0.0844612 | standard |
| 7.21248 | 0.112005 | standard |
| 7.21374 | 0.109698 | standard |
| 7.22145 | 0.0880401 | standard |
| 7.41784 | 0.0854233 | standard |
| 7.42548 | 0.108049 | standard |
| 7.42672 | 0.113859 | standard |
| 7.4344 | 0.0872022 | standard |
| 7.64349 | 0.173999 | standard |
| 7.65256 | 0.162923 | standard |
| 7.82976 | 0.168681 | standard |
| 7.83889 | 0.168674 | standard |
| 4.19339 | 1.0 | standard |
| 5.08399 | 0.666731 | standard |
| 7.20678 | 0.0856422 | standard |
| 7.21264 | 0.109297 | standard |
| 7.2137 | 0.108655 | standard |
| 7.21956 | 0.0865732 | standard |
| 7.41973 | 0.0854103 | standard |
| 7.42562 | 0.111186 | standard |
| 7.42654 | 0.113257 | standard |
| 7.43252 | 0.0868031 | standard |
| 7.64448 | 0.171039 | standard |
| 7.65152 | 0.166289 | standard |
| 7.83085 | 0.168734 | standard |
| 7.83779 | 0.168717 | standard |