[分享]19F NMR 和31P NMR化学位移基础数据(含偶合常数)

celan

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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

celan

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

egina

楼主辛苦了

chenyao35

谢谢，正需要呢

he003

谢谢分享

xinbf

谢谢分享

kava

good，thanks