C5H9N3-1
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Histamine
Experimental GED + MW re structure <bib id="TikhonovPCCP2016" />.
Tautomer N(1)H
Conformer 1G-IVa
29(3) % @ 393 K
<jmol>
<jmolApplet> <inlineContents>
17 Histamine re GED+MW (1G-IVa)
N 0.461698845158 -0.836137379986 0.164523881958 C 1.784600236745 -1.071775866119 -0.032528609923 N 2.456668230333 0.054128136423 -0.167711377480 C 1.504868498229 1.035777369661 -0.059397387931 C 0.237087757377 0.520298039683 0.146073508552 C -1.117584588380 1.109794387012 0.333108096928 C -2.201951688756 0.390155570040 -0.462395066915 N -2.397360703899 -0.965397114913 0.068915700098 H -0.299876739064 -1.504062601535 0.227157502321 H 2.199261701597 -2.066846389766 -0.069170777377 H 1.763122630287 2.081640900103 -0.132442770663 H -1.362864811489 1.075100323803 1.397657463592 H -1.124522127442 2.170230845391 0.048402841929 H -3.121039680088 0.987899427539 -0.448201996769 H -1.884042686881 0.299326961128 -1.503951323551 H -2.834282660445 -0.908110361960 0.984375907044 H -3.039754881952 -1.482221963725 -0.522404874292 </inlineContents> </jmolApplet>
</jmol>
Tautomer N(3)H
Conformer 3G-Ib
29(4) % @ 393 K
<jmol>
<jmolApplet> <inlineContents>
17 Histamine re GED+MW (3G-Ib)
N 0.838696227344 -1.110052686420 -0.273842537063 C 2.000523691933 -0.568742319790 -0.599780494241 N 2.126389841587 0.689828350531 -0.100559970410 C 0.975297853170 0.975231635713 0.582990876205 C 0.184426505414 -0.153508837748 0.474604753694 C -1.197279797242 -0.381471357974 1.008610536672 C -2.246556634617 -0.446735691254 -0.093113806586 N -2.304016153033 0.830955422051 -0.788284907227 H 2.922222180989 1.296607345836 -0.208471683166 H 2.777737908165 -1.038166976440 -1.180117181950 H 0.814229452552 1.919235299498 1.077270006642 H -1.219636841935 -1.315318049509 1.575933534384 H -1.453252497021 0.423176303743 1.703167670749 H -2.009869360874 -1.296482729441 -0.746302396589 H -3.226857910967 -0.635109400008 0.352971540923 H -1.411556288007 0.995441318757 -1.247246267717 H -3.001515333025 0.792899545975 -1.524208145055 </inlineContents> </jmolApplet>
</jmol>
Conformer 3G-Ic
19(10) % @ 393 K
<jmol>
<jmolApplet> <inlineContents>
17 Histamine re GED+MW (3G-Ic)
N 0.814115991512 -1.117763822680 -0.177511552180 C 1.985389930589 -0.638932613144 -0.561104482610 N 2.152421340505 0.652944933848 -0.171749942808 C 1.018621886968 1.026851191435 0.498108114800 C 0.195652737316 -0.084121673049 0.494351885972 C -1.181813914086 -0.237225957821 1.061409933118 C -2.248566351723 -0.440353691107 -0.018894724188 N -2.383635370277 0.643320797890 -0.973584423987 H 2.962470446403 1.225950135909 -0.340946189534 H 2.740311549197 -1.176507152132 -1.110920523676 H 0.897064275726 2.010971724663 0.920591131877 H -1.197831316267 -1.083425266088 1.756281654515 H -1.433274153888 0.649090872997 1.652665917333 H -2.011674777372 -1.351349646859 -0.572904392914 H -3.220149894092 -0.600324022722 0.457038473744 H -2.593490263130 1.508811558387 -0.486547475821 H -1.495377450434 0.787180841678 -1.444300295125 </inlineContents> </jmolApplet>
</jmol>
Conformer 3G-Vb
4(6) % @ 393 K
<jmol>
<jmolApplet> <inlineContents>
17 Histamine re GED+MW (3G-Vb)
N 0.485505719997 -0.938818773359 0.295892008533 C 1.767687735565 -1.079353652295 0.002061903933 N 2.354821860147 0.117560870588 -0.257105424882 C 1.392930559435 1.082145623959 -0.129289270202 C 0.231717793201 0.416291667474 0.217511548505 C -1.125627934287 1.001065444900 0.476215465451 C -2.201883581289 0.437230195121 -0.443963855778 N -2.532446917925 -0.916662567715 -0.034904539795 H 3.321290306366 0.266642770392 -0.495359099095 H 2.311601905565 -2.008784388587 -0.031236712336 H 1.601485547566 2.127812225191 -0.285964784960 H -1.393377762728 0.803198027352 1.517266313705 H -1.099127058828 2.086307309891 0.341150068672 H -3.102449616427 1.051448149661 -0.353876868424 H -1.846416412978 0.518568867442 -1.481806073114 H -1.680656719515 -1.471806328983 -0.016358191513 H -3.162007031469 -1.341607753843 -0.706765811870 </inlineContents> </jmolApplet>
</jmol>
Conformer 3G-Vc
9(8) % @ 393 K
<jmol>
<jmolApplet> <inlineContents>
17 Histamine re GED+MW (3G-Vc)
N 0.533482103291 -0.928854676288 0.426885939630 C 1.793995855894 -1.049516997590 0.041829378112 N 2.314632244318 0.143071879902 -0.346742597207 C 1.331559261143 1.084349603010 -0.209616371439 C 0.225881204129 0.409078535758 0.274966869299 C -1.134256872786 0.961448918781 0.575726019390 C -2.205266015204 0.450595408160 -0.396078417020 N -2.501320255704 -0.965790892648 -0.303287423397 H 3.253951584233 0.304612561729 -0.670492903802 H 2.368101226126 -1.961162108289 0.031028510938 H 1.490793912547 2.122764053090 -0.450136241973 H -1.407957153644 0.683943158098 1.598405711398 H -1.106927580147 2.054840877254 0.532611953341 H -3.133161290355 1.005198061784 -0.230521157281 H -1.878035487527 0.667008648049 -1.417101468492 H -1.625002811698 -1.481392579415 -0.308682386704 H -2.922092191322 -1.157378118853 0.600124357639 </inlineContents> </jmolApplet>
</jmol>
Conformer 3T-a
10(1) % @ 393 K
<jmol>
<jmolApplet> <inlineContents>
17 Histamine re GED+MW (3T-a)
N 0.913090234142 -1.074819373854 0.233044006839 C 2.178272986251 -0.868990598491 -0.092000526995 N 2.443271297369 0.452821233949 -0.267302378800 C 1.278538482724 1.136069327787 -0.044603942574 C 0.334047146445 0.176281086157 0.267847344180 C -1.117046044038 0.362763713357 0.586280611117 C -2.041163410960 -0.180320638446 -0.493769799139 N -3.429956816775 0.011611829591 -0.100270042207 H 3.333538752645 0.854793235447 -0.509806412071 H 2.934533533728 -1.628056886260 -0.205743660221 H 1.216588223833 2.209410472467 -0.119579391243 H -1.361748243138 -0.113169232353 1.539377755245 H -1.319357067359 1.430741085883 0.723708575459 H -1.869493716166 0.377271510204 -1.418972662402 H -1.768418488035 -1.224872233770 -0.690007000451 H -4.047881543921 -0.321535449143 -0.832569012877 H -3.628047949853 -0.554989113079 0.718579902583 </inlineContents> </jmolApplet>
</jmol>