🧪 Pirika HSP
Sphere:
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Double
Axis:
3D
4D-1
4D-2
4D-3
Radius:
RaVo:
SRd
3D: [
手前: 2*δD
,
右: δP
,
上: δH
]
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No. Solvent δD δP δH δHD δHA Score RED MVol CAS SMILES Remarks 1 acetaldehyde 14.7 12.5 7.9 0.1 7.9 0 - 56.5 75-07-0 CC([H])=O - 5 acetic acid 16.2 8 13.5 17.2 10.7 0 - 57.6 64-19-7 CC(O)=O - 7 acetone 15.5 10.4 7 0.1 7 0 - 73.8 67-64-1 CC(C)=O - 10 acetonitrile 15.3 18 6.1 1.8 5.8 0 - 52.9 _75-05-8 [H][C@@]([H])([H])C#N - 19 acetyl chloride 16.2 9 5.8 0.3 5.8 0 - 71.3 75-36-5 CC(Cl)=O - 46 aniline 20.1 5.8 11.2 5.8 9.6 0 - 91.6 62-53-3 NC1=CC=CC=C1 - 58 benzyl alcohol 18.4 6.3 13.7 7 11.7 0 - 103.8 100-51-6 OCC1=CC=CC=C1 - 92 butanol 1-Butanol, Butyl Alcohol 16 5.7 15.8 9.7 12.5 0 - 92 71-36-3 CCCCO - 102 butyl acetate 15.8 3.7 6.3 0.1 6.3 0 - 132.6 123-86-4 CC(OCCCC)=O - 148 chlorobenzene 19 4.3 3 0.1 3 0 - 102.1 108-90-7 ClC1=CC=CC=C1 - 181 cyclohexane 16.8 0.1 0.2 0.1 0.2 0 - 108.9 110-82-7 C1CCCCC1 - 182 cyclohexanol 17.4 4.1 13.5 6.9 11.6 0 - 105.7 108-93-0 OC1CCCCC1 - 366 1,2-dibromoethane 18.8 6 6 0.1 6.6 0 - 87.95 106-93-4 BrCCBr - 221 dibutyl phthalate 17.8 8.6 4.1 0.1 4.1 0 - 267.2 84-74-2 O=C(OCCCC)C1=CC=CC=C1C(OCCCC)=O - 367 1,2-dichloroethane 18 7.4 4.1 3 2.8 0 - 79.4 _107-06-2 C(CCl)Cl - 257 diethyl ketone 15.8 7.6 4.7 0.1 4.7 0 - 106.4 96-22-0 O=C(CC)CC - 258 diethyl phthalate 17.6 9.6 4.5 0.1 4.5 0 - 199.7 84-66-2 O=C(OCC)C1=CC=CC=C1C(OCC)=O - 325 ethyl alcohol Ethanol 15.8 8.8 19.4 11.9 15.3 0 - 58.6 64-17-5 CCO - 353 ethyl lactate 16 7.6 12.5 3.9 11.9 0 - 115 97-64-3 CCOC(=O)C(C)O - 368 ethylene glycol 17 11 26 17.5 26.7 0 - 55.9 107-21-1 OCCO - 353 ethyl lactate 16 7.6 12.5 3.9 11.9 0 - 115 97-64-3 CCOC(=O)C(C)O - 397 formamide 17.2 23.2 19 13.7 13.1 0 - 39.9 _75-12-7 [H]C(N)=O - 398 formic acid 14.6 10 16 24 10.9 0 - 37.9 64-18-6 [H]C(O)=O - 406 glycerol 17.4 11.3 27.2 18 28.1 0 - 73.4 56-81-5 OC(CO)CO - 417 hexane 14.9 0.1 0.1 0.1 0.1 0 - 131.4 110-54-3 CCCCCC - 450 4-Methyl-3-penten-2-one 16.4 7.2 5 0.1 5 0 - 115.2 141-79-7 C/C(C)=C/C(C)=O - 456 methyl alcohol Methanol 15.9 12.3 22.3 14.1 24 0 - 40.6 67-56-1 OC([H])([H])[H] - 491 4-methyl-2-pentanone MIBK 15.3 6.1 4.1 0.1 4.1 0 - 125.8 _108-10-1 CC(CC(C)C)=O - 531 nitrobenzene 20 10.6 3.1 0.1 3.1 0 - 102.7 98-95-3 O=[N+]([O-])C1=CC=CC=C1 - 534 nitromethane 15.8 18.8 5.1 0.1 5.1 0 - 54.1 75-52-5 [H][C@]([H])([N+]([O-])=O)[H] - 536 2-nitropropane 16.2 12.1 4.1 0.1 4.1 0 - 90.6 79-46-9 CC(C)[N+]([O-])=O - 569 propyl alcohol 1-Propanol 16 6.8 17.4 10.2 14.1 0 - 75.1 71-23-8 CCCO - 11 acetophenone 18.8 10 4 0.1 4 1 - 117.4 98-86-2 CC(C1=CC=CC=C1)=O - 25 acrylonitrile 16 12.8 6.8 1.9 6.5 1 - 66.2 107-13-1 C=CC#N - 115 gamma-butyrolactone 18 16.6 7.4 0.1 7.4 1 - 76.5 96-48-0 O=C1CCCO1 - 183 cyclohexanone 17.8 8.4 5.1 0.1 5.1 1 - 104.2 108-94-1 O=C1CCCCC1 - 285 N,N'-dimethylacetamide DMAc 16.8 11.5 10.2 0.1 10.2 1 - 93 127-19-5 CC(N(C)C)=O - 297 N,N-dimethylformamide DMF 17.4 13.7 11.3 0.5 11.3 1 - 77.4 _68-12-2 [H]C(N(C)C)=O - 303 dimethyl sulfoxide DMSO 18.4 16.4 10.2 0.1 10.2 1 - 71.3 67-68-5 O=S(C)C - 306 1,4-dioxane 17.5 6.8 9 0.1 9 1 - 85.7 123-91-1 C1COCCO1 - 328 ethyl acetate 15.8 5.3 7.2 0.1 7.2 1 - 98.6 141-78-6 CC(OCC)=O - 363 ethylene carbonate 18 21.7 5.1 0.1 7.8 1 - 66 96-49-1 O=C1OCCO1 - 344 ethyl formate 15.5 8.4 8.4 0.1 8.4 1 - 80.9 109-94-4 [H]C(OCC)=O - 416 hexamethyl phosphoramide 16.2 11.6 8.7 0.1 8.7 1 - 175.7 680-31-9 O=[P](N(C)C)(N(C)C)N(C)C - 464 methyl acetate 15.5 7.2 7.6 0.1 7.6 1 - 79.8 79-20-9 CC(OC)=O - 481 methyl ethyl ketone (MEK) 2-butanone 16 9 5.1 0.1 5.1 1 - 90.2 78-93-3 CC(CC)=O - 521 N-methyl-2-pyrrolidone NMP 18 10.3 7.2 0.1 7.2 1 - 96.6 872-50-4 CN1C(CCC1)=O - 584 Propylene Carbonate 18.2 18 4.1 0.1 4.1 1 - 85.2 108-32-7 O=C1OC(C)CO1 - 617 tetrahydrofuran THF 16.8 5.7 5.7 0.1 5.7 1 - 81.9 109-99-9 C1CCOC1 - 624 Tetramethylurea 16.7 8.2 11 0.1 7.7 1 - 120.4 632-22-4 O=C(N(C)C)N(C)C - 659 triethyl phosphate 16.6 11.4 7.5 0.1 7.5 1 - 170.8 78-40-0 O=P(OCC)(OCC)OCC - 671 trimethyl phosphate 15.7 10.5 8.8 0.1 8.8 1 - 116.6 512-56-1 O=[P](OC)(OC)OC -
AcidAx=δHD; BaseAx=δHA; Score01=1; Sphere3D[0][0]=18.9; Sphere3D[0][1]=15.1; Sphere3D[0][2]=10.6; Sphere3D[0][3]=8.93; Sphere3D[1][0]=18.3; Sphere3D[1][1]=11.7; Sphere3D[1][2]=9.1; Sphere3D[1][3]=5.96; Sphere3D[2][0]=18.3; Sphere3D[2][1]=23.6; Sphere3D[2][2]=5.5; Sphere3D[2][3]=6.11; Sphere4D[0][0]=18.6; Sphere4D[0][1]=14.3; Sphere4D[0][2]=0.3; Sphere4D[0][3]=9.9; Sphere4D[0][4]=7.86; Sphere4D[1][0]=18.3; Sphere4D[1][1]=12.2; Sphere4D[1][2]=1.2; Sphere4D[1][3]=9.2; Sphere4D[1][4]=6.08; Sphere4D[2][0]=19.9; Sphere4D[2][1]=21.8; Sphere4D[2][2]=0.1; Sphere4D[2][3]=4.5; Sphere4D[2][4]=5.5;