19F NMR 和31P NMR化学位移基础数据(含偶合常数)
Table of Chemical Shift Ranges Type of Compound
Chemical Shift Range (ppm) Relative to neat CFCl3 -F-C=O -70 to -20
-CF3- +40 to +80
-CF2- +80 to +140
-CF- +140 to +250
-ArF- +80 to +170
Chemical Shift Table
For certain compounds, the listed chemical shift pertains to the F shown in bold. The primary references for these values are:
1) the 1991 Bruker Almanac, and 2) Compilation of reported F19 NMR chemical shifts, 1951 to mid-1967 by Claude H. Dungan and John R. Van Wazer.
Negative shifts are those that appear upfield of CFCl3 and positive shifts are those that appear downfield.
Compound Chemical Shift (ppm) Relative to neat CFCl3 CFCl3 0.00
MeF -271.9
CF3H (in CFCl3) -78.6 CF3H (in EtO) -78.6
CF2H2 -143.6
EtF -213
FCH=CH2 -114
F2C=CH2 -81.3
F2C=CF2 -135
CF3COOH (in CFCl3) -76.55 CF3COOH (neat) -78.5
CF3COOH (in CCl4 -76.3 CF3COOC6H6 -73.85
CF3COOCH2C6H6 -75.02
CF3COOCH3 -74.21
CF3COOEt (neat) -78.7 CF3COO(CH2)n -74 to -75 C6F6 -164.9
C6H5F -113.5
p-FC6H4F -106.0
CFH2Ph -207
C6H5CF3 -63.72
C4F8 -135.15
C5F10 -132.9
CF3R -60 to -70 CHF2OR ~-82
(CF3)2CO -84.6 CH2CN -251
F2 +422.92
CF3Cl -28.6
ClF3 +116, -4
ClF5 +247,+412 CF2Cl2 -8
CFCl2CFCl2 -67.8 CFBr3 +7.38
CF2Br2 +7
IF4F(equatorial) +58.9
IF7 +170
AsF3 -40.6
AsF5 -66
[AsF6]-1 -69.5 BF3 -131.3
(CH3)2O.BF3 -158.3 (C2H5)2O.BF3 -153 [BeF4]-1 -163
MoF6 -278
ReF7 +345
SF6 +57.42
SO2F -78.5
S2O5F2 +47.2
SbF5 -108
[SbF6]-1 -109
SeF6 +55
(C2H5)2SiF2 -143.0 SiF4 -163.3
[SiF6]-2 -127
TeF6 -57
WF6 +166
XeF2 +258
XeF4 +438
XeF6 +550
NF3 147
SOF2 75.68
C6H5SO2F (dilute) 65.464
C6H5SO2F (20% conc) 65.514
SF6 (dilute) 57.617 SF6 (10% conc 57.42
SO2F2 33.17
CBr3F (dilute) 7.388
CBr3F (80% conc) 7.043 CCl2F2 -6.848
CClF3 -28.1
PF3 -34.0
(CF3)3N (dilute) -55.969 (CF3)3N (30% conc) -55.969 CF3CF2CF2I -60.470
CF4 -62.3
C6H5CF3 (dilute) -63.732 C6H5CF3 (40% conc) -63.370 PF5 -71.5
CCl2F.CCl2F (dilute) -67.775 CCl2F.CCl2F (20% conc) -67.834 (CF3)3CF -74.625
CF3CO2H (dilute) -76.530 CF3CO2H (20% conc) -76.542 CF3(CF2)5CF3 -81.60
CF3(CF2)2CF3 -81.85
[CF3CF2CF2]N -85.19
POF3 -90.7
CF3CF2CF2CF2CN -107.1 CF3CF2CF2CF2CN -105.764
Homonuclear Couplings
Listed Coupling constant values pertain to Fs shown in bold.
Compound Coupling Constant (Hz) (CF3CF2)2NCF3 10.2
(CF3CF2)2NCF3 15.18
(CF3CF2)2NCF3 6.8
[CF3CF2]3N 13.6
CF3CF2N[CF3]2 <1
CF3CF2N[CF3]2 16
CF3CF2N[CF3]2 6
(CF3CF2)2O 3.4
(CF3]3CF 1.4
CF3CF2H 2.8
CF3CFH2 15.5
CF3CF2CHF2 4.5
CF3CF2CHF2 7.3
CF3CF2CH2F 15.2
CF3CF2CH2F 7.9
CF2Cl.CF2.CH2F 15.1
CF2Cl.CF2.CH2F 7.7
CF2Cl.CF2.CH2F 3.9
CF2Br.CF2.CH2F 15.5
CF2Br.CF2.CH2F 7.7
CF2Br.CF2.CH2F 3.9
CFFBr.CHFBr 21
CFFBr.CHFBr 24
CFFBr.CHFBr 174
CFFBr.CHFCl 18
CFFBr.CHFCl 18
CFFBr.CHFCl 177
CFFBr.CFClBr 13
CFFBr.CFClBr 14
CFFBr.CFClBr 159
CFF(SiCl3).CFClBr 16.8
CFF(SiCl3).CFClBr 16.8
CFF(SiCl3).CFClBr 343
CF3.CFF.CFICl 270.4
CFF=CFCl 76
CFF=CFCl (cis) 56
CFF=CFCl (trans) 116
CFCl=CFCl (cis) 37.5
CFCl=CFCl (trans) 129.57
CFF=CFCF3 57
CFF=CFCF3 (cis) 39
CFF=CFCF3 (trans) 116
CFF=CFCF3 (trans) 8
CFF=CFCF3 (cis) 22
CFF=CFCF3 13
(cyclopropane) CH2.CFF.CHCH3 157 (cyclobutane) CH2.CFF.CCl2.CCl2 187 (cyclobutene) CFF.CH(C2H5).CCl2=CCl 192
(cyclobutane) CFF.CFF.CH2.CHCClH2 230 (cyclobutane) CFF.CFF.CH2.CHCClH2 240 (cyclohexane) CFH.CFH.CFH.CFH.CFH.CFF 284
-------------------------------------------------
Phosphorous (III) Chemical Shift Table (from Bruker Almanac 1991)
Compound Chemical Shift (ppm) Relative to 85% H3PO4
PMe3 -62
PEt3 -20
PPr(n)3 -33 PPr(i)3 +19.4 PBu(n)3 -32.5 PBu(i)3 -45.3 PBu(s)3 +7.9 PBu(t)3 +63 PMeF2 245
PMeH2 -163.5 PMeCl2 +192 PMeBr2 +184 PMe2F +186
PMe2H -99
PMe2Cl -96.5 PMe2Br -90.5 -----------------------------------------------
Phosphorous (V) Chemical Shift Table (from Bruker Almanac 1991)
Compound Chemical Shift (ppm)
Relative to 85% H3PO4
Me3PO +36.2 Et3PO +48.3 [Me4P]+1 +24.4 [PO4]-3 +6.0 PF5 -80.3
PCl5 -80
MePF4 -29.9 Me3PF2 -158 Me3PS +59.1 Et3PS +54.5 [Et4p]+1 +40.1 [PS4]-3 +87 [PF6]-1 -145 [PCl4]+1 +86 [PCl6]-1 -295 Me2PF3 +8.0
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