Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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[4-(Thien-2-ylmethyl)phenyl]methanol

Simulation outputs:

InChI=1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02073
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
Note 1 aromatics 17,18,19,20 overlap

Sample description:

Compound Type Concentration
[4-(Thien-2-ylmethyl)phenyl]methanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22 23 24 25
15 6.933 7.85 0 0 0 0 5.75 0 0 0 0
16 0 6.844 0 0 0 0 1.5 0 0 0 0
17 0 0 6.119 1.5 7.45 0.5 0 0 0 0 0
18 0 0 0 6.119 0.5 7.45 0 0 0 0 0
19 0 0 0 0 6.078 1.5 0 0 0 0 0
20 0 0 0 0 0 6.078 0 0 0 0 0
21 0 0 0 0 0 0 7.251 0 0 0 0
22 0 0 0 0 0 0 0 3.866 13.02 0 0
23 0 0 0 0 0 0 0 0 3.868 0 0
24 0 0 0 0 0 0 0 0 0 4.448 11.11
25 0 0 0 0 0 0 0 0 0 0 4.448

Spectra

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PPM Amplitude Peak Type
0.75561 standard
0.756857 standard
0.126412 standard
0.156464 standard
0.0845065 standard
0.106713 standard
0.0699991 standard
0.135175 standard
0.132518 standard
1.0 standard
0.710149 standard
0.710247 standard
0.237642 standard
0.243843 standard
0.242677 standard
1.0 standard
0.718394 standard
0.718442 standard
0.269767 standard
0.178745 standard
0.0801733 standard
1.0 standard
0.733683 standard
0.733717 standard
0.294894 standard
0.155045 standard
0.072274 standard
0.158995 standard
1.0 standard
0.739509 standard
0.739541 standard
0.302881 standard
0.146903 standard
0.0705083 standard
0.15812 standard
1.0 standard
0.742884 standard
0.742915 standard
0.306717 standard
0.140082 standard
0.0693224 standard
0.157524 standard
1.00001 standard
0.751653 standard
0.751794 standard
0.101081 standard
0.198519 standard
0.126448 standard
0.119126 standard
0.0677661 standard
0.148492 standard
0.132352 standard
1.0 standard
0.754429 standard
0.754741 standard
0.112735 standard
0.174128 standard
0.0960128 standard
0.112945 standard
0.0690042 standard
0.143229 standard
0.129365 standard
1.0 standard
0.755245 standard
0.755799 standard
0.119271 standard
0.164837 standard
0.0884701 standard
0.110342 standard
0.0698968 standard
0.14047 standard
0.129381 standard
1.0 standard
0.755528 standard
0.756393 standard
0.123529 standard
0.159713 standard
0.0851556 standard
0.108251 standard
0.0707061 standard
0.138413 standard
0.129957 standard
1.0 standard
0.75561 standard
0.756857 standard
0.126412 standard
0.156465 standard
0.0845076 standard
0.106714 standard
0.0700002 standard
0.135176 standard
0.132518 standard
1.0 standard
0.755365 standard
0.757063 standard
0.128266 standard
0.154025 standard
0.0831574 standard
0.105884 standard
0.0707017 standard
0.134665 standard
0.132617 standard
1.0 standard
0.75521 standard
0.757161 standard
0.12885 standard
0.15299 standard
0.0828616 standard
0.104361 standard
0.0709344 standard
0.134282 standard
0.13298 standard
1.0 standard
0.755041 standard
0.757261 standard
0.129913 standard
0.152487 standard
0.082287 standard
0.10487 standard
0.0707997 standard
0.133718 standard
0.133051 standard
1.0 standard
0.754623 standard
0.757436 standard
0.131083 standard
0.151074 standard
0.0816499 standard
0.105337 standard
0.0710365 standard
0.133523 standard
0.13291 standard
1.0 standard
0.75439 standard
0.757525 standard
0.131314 standard
0.150291 standard
0.0814508 standard
0.103434 standard
0.0714043 standard
0.133591 standard
0.133002 standard
1.0 standard
0.754135 standard
0.757612 standard
0.131683 standard
0.149658 standard
0.0807706 standard
0.105117 standard
0.0716596 standard
0.133512 standard
0.132947 standard
1.0 standard
0.752309 standard
0.75821 standard
0.134248 standard
0.147859 standard
0.0799152 standard
0.104482 standard
0.0727834 standard
0.1332 standard
0.133225 standard
1.0 standard
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