Methyl 5-amino-1-benzothiophene-2-carboxylate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01721 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 5-amino-1-benzothiophene-2-carboxylate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|
| 15 | 3.936 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 3.936 | -14.0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.936 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.108 | 9.225 | 1.761 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.796 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.364 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 8.023 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.93551 | 1.0 | standard |
| 7.09916 | 0.105374 | standard |
| 7.10174 | 0.106062 | standard |
| 7.11453 | 0.107201 | standard |
| 7.1171 | 0.106521 | standard |
| 7.36301 | 0.210921 | standard |
| 7.36545 | 0.210921 | standard |
| 7.7884 | 0.169552 | standard |
| 7.80377 | 0.167713 | standard |
| 8.02278 | 0.333365 | standard |
| 3.93551 | 1.0 | standard |
| 6.95628 | 0.0713241 | standard |
| 6.99208 | 0.0819133 | standard |
| 7.18986 | 0.131402 | standard |
| 7.22173 | 0.170104 | standard |
| 7.34692 | 0.242333 | standard |
| 7.38065 | 0.196285 | standard |
| 7.70037 | 0.221932 | standard |
| 7.93058 | 0.138244 | standard |
| 8.02262 | 0.342858 | standard |
| 3.93551 | 1.0 | standard |
| 7.01057 | 0.081156 | standard |
| 7.03506 | 0.0902571 | standard |
| 7.16412 | 0.122639 | standard |
| 7.18853 | 0.143103 | standard |
| 7.3522 | 0.2288 | standard |
| 7.37654 | 0.199892 | standard |
| 7.72787 | 0.207101 | standard |
| 7.88117 | 0.138416 | standard |
| 8.02277 | 0.336081 | standard |
| 3.93551 | 1.0 | standard |
| 7.03648 | 0.086736 | standard |
| 7.05504 | 0.0945993 | standard |
| 7.1516 | 0.118922 | standard |
| 7.17011 | 0.132472 | standard |
| 7.35505 | 0.222642 | standard |
| 7.37362 | 0.201677 | standard |
| 7.74328 | 0.197417 | standard |
| 7.85831 | 0.144218 | standard |
| 8.02278 | 0.3347 | standard |
| 3.93551 | 1.0 | standard |
| 7.04484 | 0.0886614 | standard |
| 7.06142 | 0.0960049 | standard |
| 7.14722 | 0.117581 | standard |
| 7.16377 | 0.129128 | standard |
| 7.35602 | 0.220754 | standard |
| 7.37262 | 0.202172 | standard |
| 7.74864 | 0.194178 | standard |
| 7.85097 | 0.14647 | standard |
| 8.02278 | 0.334379 | standard |
| 3.93551 | 1.0 | standard |
| 7.05147 | 0.0901953 | standard |
| 7.06648 | 0.097089 | standard |
| 7.14362 | 0.116451 | standard |
| 7.15861 | 0.126495 | standard |
| 7.35681 | 0.219388 | standard |
| 7.37179 | 0.202748 | standard |
| 7.753 | 0.191581 | standard |
| 7.84512 | 0.148384 | standard |
| 8.02278 | 0.334194 | standard |
| 3.93551 | 1.0 | standard |
| 7.08058 | 0.0982941 | standard |
| 7.08818 | 0.101432 | standard |
| 7.12669 | 0.111891 | standard |
| 7.13428 | 0.115559 | standard |
| 7.3605 | 0.213172 | standard |
| 7.36802 | 0.20663 | standard |
| 7.77373 | 0.179787 | standard |
| 7.81984 | 0.157932 | standard |
| 8.02278 | 0.33345 | standard |
| 3.93551 | 1.0 | standard |
| 7.08997 | 0.102058 | standard |
| 7.09499 | 0.103358 | standard |
| 7.1207 | 0.111076 | standard |
| 7.12571 | 0.111181 | standard |
| 7.36172 | 0.210418 | standard |
| 7.36673 | 0.20907 | standard |
| 7.78097 | 0.175426 | standard |
| 7.81171 | 0.161974 | standard |
| 8.02278 | 0.333401 | standard |
| 3.93551 | 1.0 | standard |
| 7.09462 | 0.104294 | standard |
| 7.09835 | 0.105095 | standard |
| 7.1176 | 0.108934 | standard |
| 7.12146 | 0.108275 | standard |
| 7.3623 | 0.208362 | standard |
| 7.36616 | 0.208498 | standard |
| 7.78463 | 0.172155 | standard |
| 7.80774 | 0.164993 | standard |
| 8.02278 | 0.33324 | standard |
| 3.93551 | 1.0 | standard |
| 7.09732 | 0.104813 | standard |
| 7.10041 | 0.105505 | standard |
| 7.11575 | 0.107783 | standard |
| 7.11885 | 0.107108 | standard |
| 7.36275 | 0.210514 | standard |
| 7.36571 | 0.210513 | standard |
| 7.78692 | 0.170488 | standard |
| 7.80536 | 0.166809 | standard |
| 8.02278 | 0.333387 | standard |
| 3.93551 | 1.0 | standard |
| 7.09916 | 0.105374 | standard |
| 7.10174 | 0.106063 | standard |
| 7.11453 | 0.107202 | standard |
| 7.1171 | 0.106522 | standard |
| 7.36301 | 0.210922 | standard |
| 7.36545 | 0.210922 | standard |
| 7.7884 | 0.169552 | standard |
| 7.80377 | 0.167713 | standard |
| 8.02278 | 0.333365 | standard |
| 3.93551 | 1.0 | standard |
| 7.10042 | 0.105546 | standard |
| 7.10266 | 0.106243 | standard |
| 7.1136 | 0.106244 | standard |
| 7.11584 | 0.105547 | standard |
| 7.36318 | 0.210484 | standard |
| 7.36528 | 0.210484 | standard |
| 7.78949 | 0.168616 | standard |
| 7.80268 | 0.168617 | standard |
| 8.02278 | 0.333349 | standard |
| 3.93551 | 1.0 | standard |
| 7.10101 | 0.105931 | standard |
| 7.10307 | 0.106617 | standard |
| 7.1133 | 0.106618 | standard |
| 7.11535 | 0.105932 | standard |
| 7.36327 | 0.211534 | standard |
| 7.36519 | 0.211533 | standard |
| 7.78989 | 0.168618 | standard |
| 7.80219 | 0.168619 | standard |
| 8.02278 | 0.333347 | standard |
| 3.93551 | 1.0 | standard |
| 7.1015 | 0.106738 | standard |
| 7.10336 | 0.107402 | standard |
| 7.113 | 0.107402 | standard |
| 7.11486 | 0.106738 | standard |
| 7.36323 | 0.206987 | standard |
| 7.36523 | 0.206987 | standard |
| 7.79029 | 0.168625 | standard |
| 7.80179 | 0.168625 | standard |
| 8.02278 | 0.333345 | standard |
| 3.93551 | 1.0 | standard |
| 7.10217 | 0.105933 | standard |
| 7.10388 | 0.106612 | standard |
| 7.1125 | 0.108441 | standard |
| 7.11407 | 0.10779 | standard |
| 7.36344 | 0.212159 | standard |
| 7.36502 | 0.212159 | standard |
| 7.79088 | 0.168589 | standard |
| 7.80119 | 0.16859 | standard |
| 8.02278 | 0.333343 | standard |
| 3.93551 | 1.0 | standard |
| 7.10258 | 0.107783 | standard |
| 7.10407 | 0.108436 | standard |
| 7.11229 | 0.108436 | standard |
| 7.11379 | 0.107813 | standard |
| 7.36342 | 0.208302 | standard |
| 7.36504 | 0.208301 | standard |
| 7.79118 | 0.168608 | standard |
| 7.8009 | 0.168608 | standard |
| 8.02278 | 0.333341 | standard |
| 3.93551 | 1.0 | standard |
| 7.10287 | 0.108039 | standard |
| 7.10427 | 0.108659 | standard |
| 7.11209 | 0.108659 | standard |
| 7.11349 | 0.10804 | standard |
| 7.36353 | 0.212653 | standard |
| 7.36493 | 0.212653 | standard |
| 7.79138 | 0.168611 | standard |
| 7.8006 | 0.168612 | standard |
| 8.02278 | 0.333341 | standard |
| 3.93551 | 1.0 | standard |
| 7.10401 | 0.105519 | standard |
| 7.10521 | 0.106201 | standard |
| 7.11115 | 0.106201 | standard |
| 7.11235 | 0.10552 | standard |
| 7.3637 | 0.213094 | standard |
| 7.36476 | 0.213094 | standard |
| 7.79247 | 0.168583 | standard |
| 7.79961 | 0.168584 | standard |
| 8.02278 | 0.333338 | standard |