Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

5,10,15,20-Tetraphenyl-21H,23H-porphine zinc

Simulation outputs:

InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02012
Temperature 298 K
pH 7.4
InChI InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
Note 1 Many sub matrixes and overlap
Note 2 Oscar Li

Sample description:

Compound Type Concentration
5,10,15,20-Tetraphenyl-21H,23H-porphine zinc solute 100mM
Chloroform-d solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76
49 7.774 0 0 0 10.076 10.076 0 0 0 0 0 0 1.434 1.434 0 0 0 0 0 0 0 0 0 0 0 0 0 0
50 0 7.772 0 0 0 0 8.274 8.274 0 0 0 0 0 0 1.333 1.333 0 0 0 0 0 0 0 0 0 0 0 0
51 0 0 7.773 0 0 0 0 0 8.535 8.535 0 0 0 0 0 0 1.335 1.335 0 0 0 0 0 0 0 0 0 0
52 0 0 0 7.775 0 0 0 0 0 0 9.926 9.926 0 0 0 0 0 0 1.445 1.445 0 0 0 0 0 0 0 0
53 0 0 0 0 7.744 1.285 0 0 0 0 0 0 7.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
54 0 0 0 0 0 7.744 0 0 0 0 0 0 0 7.695 0 0 0 0 0 0 0 0 0 0 0 0 0 0
55 0 0 0 0 0 0 7.745 1.366 0 0 0 0 0 0 8.244 0 0 0 0 0 0 0 0 0 0 0 0 0
56 0 0 0 0 0 0 0 7.745 0 0 0 0 0 0 0 8.244 0 0 0 0 0 0 0 0 0 0 0 0
57 0 0 0 0 0 0 0 0 7.744 1.285 0 0 0 0 0 0 7.705 0 0 0 0 0 0 0 0 0 0 0
58 0 0 0 0 0 0 0 0 0 7.744 0 0 0 0 0 0 0 7.705 0 0 0 0 0 0 0 0 0 0
59 0 0 0 0 0 0 0 0 0 0 7.744 1.285 0 0 0 0 0 0 7.695 0 0 0 0 0 0 0 0 0
60 0 0 0 0 0 0 0 0 0 0 0 7.744 0 0 0 0 0 0 0 7.695 0 0 0 0 0 0 0 0
61 0 0 0 0 0 0 0 0 0 0 0 0 8.223 1.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 1.643 0 0 0 0 0 0 0 0 0 0 0 0
64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 0 0 0 0 0 0 0 0 0 0 0 0
65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 1.643 0 0 0 0 0 0 0 0 0 0
66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 0 0 0 0 0 0 0 0 0 0
67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 1.643 0 0 0 0 0 0 0 0
68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.223 0 0 0 0 0 0 0 0
69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0 0 0 0 0 0 0
70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0 0 0 0 0 0
71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0 0 0 0 0
72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0 0 0 0
73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0 0 0
74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0 0
75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949 0
76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.949

Spectra

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PPM Amplitude Peak Type
0.0267745 standard
0.0394613 standard
0.149358 standard
0.193946 standard
0.130479 standard
0.044099 standard
0.0111054 standard
0.0102847 standard
0.00883844 standard
0.136117 standard
0.137962 standard
0.147345 standard
1.0 standard
2.8125e-05 standard
0.142394 standard
0.226628 standard
0.295824 standard
0.0692301 standard
0.0488901 standard
0.148447 standard
0.114411 standard
0.120804 standard
0.09147 standard
0.0584451 standard
1.0 standard
1.3125e-05 standard
0.163861 standard
0.153598 standard
0.240822 standard
0.280707 standard
0.0103201 standard
0.13125 standard
0.133961 standard
0.102702 standard
0.0706154 standard
1.0 standard
7.125e-06 standard
0.0456483 standard
0.171998 standard
0.250415 standard
0.269401 standard
0.12312 standard
0.143111 standard
0.110366 standard
0.0779876 standard
1.0 standard
6.125e-06 standard
0.045732 standard
0.173823 standard
0.254654 standard
0.264061 standard
0.121075 standard
0.146461 standard
0.113208 standard
0.0802079 standard
1.0 standard
5.125e-06 standard
0.0456614 standard
0.175353 standard
0.258497 standard
0.258795 standard
0.119702 standard
0.149301 standard
0.115707 standard
0.082068 standard
1.0 standard
1.125e-06 standard
0.0105831 standard
0.040751 standard
0.163665 standard
0.261848 standard
0.24417 standard
0.00596925 standard
0.117165 standard
0.135904 standard
0.131053 standard
0.0939971 standard
1.0 standard
1.125e-06 standard
0.0160408 standard
0.0376904 standard
0.0311202 standard
0.154802 standard
0.113664 standard
0.254044 standard
0.00771337 standard
0.00806203 standard
0.00585304 standard
0.123082 standard
0.126825 standard
0.137455 standard
0.102703 standard
1.0 standard
0.0214881 standard
0.0384273 standard
0.14913 standard
0.232676 standard
0.0395203 standard
0.00870612 standard
0.009695 standard
0.00742825 standard
0.129863 standard
0.132429 standard
0.141956 standard
0.111244 standard
1.0 standard
0.0267624 standard
0.0394794 standard
0.149339 standard
0.194289 standard
0.130252 standard
0.044092 standard
0.0111084 standard
0.0103212 standard
0.00882812 standard
0.136098 standard
0.137941 standard
0.147502 standard
1.0 standard
0.0324776 standard
0.0418422 standard
0.156181 standard
0.153182 standard
0.0839146 standard
0.0986094 standard
0.0286501 standard
0.0467736 standard
0.0122991 standard
0.0114203 standard
0.0101437 standard
0.138316 standard
0.140227 standard
0.152424 standard
1.0 standard
0.045072 standard
0.160719 standard
0.142584 standard
0.0849622 standard
0.047267 standard
0.013113 standard
0.0118101 standard
0.01182 standard
0.012167 standard
0.0112116 standard
0.139967 standard
0.142617 standard
0.154358 standard
1.0 standard
0.0467313 standard
0.160724 standard
0.139754 standard
0.0812927 standard
0.0474922 standard
0.0134462 standard
0.012286 standard
0.0124311 standard
0.0117182 standard
0.140123 standard
0.144265 standard
0.154955 standard
1.0 standard
0.0487062 standard
0.162256 standard
0.136989 standard
0.0783386 standard
0.0468465 standard
0.0485155 standard
0.0138626 standard
0.0125512 standard
0.01254 standard
0.0127698 standard
0.0122371 standard
0.14046 standard
0.145137 standard
0.155931 standard
1.0 standard
0.0527445 standard
0.162023 standard
0.132194 standard
0.0714377 standard
0.0471315 standard
0.0508021 standard
0.0145378 standard
0.0132194 standard
0.01307 standard
0.0130414 standard
0.0129333 standard
0.147868 standard
0.156522 standard
1.0 standard
0.0534057 standard
0.161302 standard
0.131078 standard
0.0694509 standard
0.0478992 standard
0.0526165 standard
0.0148903 standard
0.0133989 standard
0.0132584 standard
0.0132577 standard
0.013434 standard
0.149427 standard
0.155494 standard
0.147794 standard
1.0 standard
0.0552659 standard
0.161338 standard
0.129738 standard
0.067109 standard
0.0481016 standard
0.0533986 standard
0.0153351 standard
0.0138778 standard
0.0137072 standard
0.0133615 standard
0.0135956 standard
0.15064 standard
0.156845 standard
0.151543 standard
1.0 standard
0.058379 standard
0.159845 standard
0.125865 standard
0.0638171 standard
0.0498914 standard
0.0553226 standard
0.0160708 standard
0.014402 standard
0.0139994 standard
0.0133972 standard
0.0142748 standard
0.151469 standard
0.1559 standard
0.151835 standard
1.0 standard
0.0624395 standard
0.15723 standard
0.122053 standard
0.056081 standard
0.0503844 standard
0.0553707 standard
0.0176811 standard
0.0152282 standard
0.0145574 standard
0.0134019 standard
0.015375 standard
0.155003 standard
0.156973 standard
0.155015 standard
1.0 standard
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