Welcome to my english pages. The most of this pages are translated from german.

Overview NMR-Data [1] Asparagine:

asparagin Atom Atomtyp Chemical shift[ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average standard deviation entries2
H H 8.349  2.572  33343  8.40  8.37
H 4.663  0.367  26049  4.74  5.00
Hβ2 H 2.801  0.335  24527  2.83  2.82
Hβ3 H 2.744  0.365  23670  2.75  2.67
Hδ21 H 7.341  0.916  18777  7.59  7.60
Hδ22 H 7.148  0.933  18559  6.91  6.92
C C 175.235 3.259  20665  175.2  173.6
C 53.538 1.989  28933  53.1  51.3
C 38.702  2.026  27479  38.9  38.7
C 176.396  7.175 2125  177.2  177.1
N N 118.896  4.414  27893  118.7  119.0
N N 112.891 11.509  16081  112.7  112.8
proportion of proteines pK2 COOH pK1COOH
isoelectrical point
pK1NH2 pK2NH2
 4,4%  –  2.02  5.41  8.80  –
CAS- number molar mass formula density melting point solubility
  • 70-47-3 (L-Enantiomer)
  • 2058-58-4 (D-Enantiomer)
  • 3130-87-8 (DL– Asparagine)
 132,12 g·mol−1  C4H8N2O3
  • 234–236 °C (L– Asparagine)
  • 182 °C (Racemat)
 not good in Wasser (22 g·l−1 for 20 °C, Monohydrat)

1 Depending on the type of atom it was 1H, 13C or 15N chemical shift. 1H und 13C relative to TMS and 15N relative to liquid ammonia

2 Number of individual chemical shift data for averaging according to [2]

3 with Alanine as neighborhood in the hexapeptide Gly-Gly-X-Ala-Gly-Gly [3]

4 with Proline as neighborhood in the hexapeptide Gly-Gly-X-Pro-Gly-Gly [3]

sources:

[1] “BioMagResBank”, Eldon L. Ulrich; Hideo Akutsu; Jurgen F. Doreleijers; Yoko Harano; Yannis E. Ioannidis; Jundong Lin; Miron Livny; Steve Mading; Dimitri Maziuk; Zachary Miller; Eiichi Nakatani; Christopher F. Schulte; David E. Tolmie; R. Kent Wenger; Hongyang Yao; John L. Markley; Nucleic Acids Research 36, D402-D408 (2008) doi: 10.1093/nar/gkm957

[2] http://www.bmrb.wisc.edu/ last visit march 2017

[3] David S. Wishart, Colin G. Bigam, Arne Holm, Robert S. Hodges, Brian D. Sykes; Journal of Biomolecular NMR
January 1995, Volume 5, Issue 1, pp 67-81 doi:10.1007/BF00227471

[4] Wikipedia http://de.wikipedia.org/wiki/Aminos%C3%A4uren (last visit january 2014)

[5] Wikipedia http://de.wikipedia.org/wiki/Asparagin (last visit january 2014)

Overview NMR-Data [1] for Arginine:

arginin Atom Atomtyp Chemical Shift [ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift4
average standard deviation entries2
H H 8.24 0.627 40130  8.23  8.20
H 4.293 0.476 31190  4.34  4.65
Hβ2 H 1.789 0.323 28470  1.86  1.81
Hβ3 H 1.756 0.336 26878  1.76  1.81
Hγ2 H 1.558 0.287 25624  1.63  1.67
Hγ3 H 1.537 0.302 23633  1.63  1.67
Hδ2 H 3.106 0.274 25181  3.20  3.21
Hδ3 H 3.089 0.295 22830  3.20  3.21
H 7.469 3.158 8731  8.07  8.07
Hη11 H 6.915 0.56 821
Hη12 H 6.846 0.500 625
Hη21 H 6.801 0.676 701
Hη22 H 6.877 2.300 579
C C 176.39 3.391 24360  176.3  174.5
C 56.77 2.442 34263  56.0  54.0
C 30.72 2.161 32008  30.9  30.2
C 27.23 1.678 20933  27.1  26.8
C 43.169 1.54 21197  43.3  43.4
C 160.246 6.468 566  159.5  159.6
N N 120.758 4.197 36557  120.5  121.3
N 90.604 13.498 5550
Nη1 N 79.911 13.90 214
Nη2 N 79.555 15.263 188
proportion of proteines  pK2 COOH pK1COOH isoelectrical point pK1NH2 pK2NH2
 4.7%  –  2.81  11.76  9.09  13.2
CAS- number  molar mass formula density melting point solubility
  • 74-79-3 (L– Arginine)
  • 1119-34-2 (L-Arginine ·Hydrochlorid)
  • 332360-01-7 (DL-Arginine ·Hydrochlorid·Hydrat)
  • 157-06-2 (D– Arginine)
  • 174,20 g·mol−1 (Arginin)
  • 210,66 g·mol−1 (Arginine ·Hydrochlorid)
  • 228,68 g·mol1  (Arginine ·Hydrochlorid ·Hydrat)
  • C6H14N4O2 (Arginine)
  • C6H14N4O2·HCl (Arginine ·Hydrochlorid)
  • C6H14N4O2·HCl·H2O (Arginine ·Hydrochlorid ·Hydrat)
 0,7 g·cm−3  238 °C  good in water (150 g·l−1 for 20 °C)

1 Depending on the type of atom it was 1H, 13C or 15N chemical shift. 1H und 13C relative to TMS and 15N relative to liquid ammonia

2 Number of individual chemical shift data for averaging according to [2]

3 with Alanine as neighborhood in the hexapeptide Gly-Gly-X-Ala-Gly-Gly [3]

4 with Proline as neighborhood in the hexapeptide Gly-Gly-X-Pro-Gly-Gly [3]

sources:

[1] “BioMagResBank”, Eldon L. Ulrich; Hideo Akutsu; Jurgen F. Doreleijers; Yoko Harano; Yannis E. Ioannidis; Jundong Lin; Miron Livny; Steve Mading; Dimitri Maziuk; Zachary Miller; Eiichi Nakatani; Christopher F. Schulte; David E. Tolmie; R. Kent Wenger; Hongyang Yao; John L. Markley; Nucleic Acids Research 36, D402-D408 (2008) doi: 10.1093/nar/gkm957

[2] http://www.bmrb.wisc.edu/ last visit march 2017

[3] David S. Wishart, Colin G. Bigam, Arne Holm, Robert S. Hodges, Brian D. Sykes; Journal of Biomolecular NMR
January 1995, Volume 5, Issue 1, pp 67-81 doi:10.1007/BF00227471

[4] Wikipedia http://de.wikipedia.org/wiki/Aminos%C3%A4uren (last visit january 2014)

[5] Wikipedia hhttp://de.wikipedia.org/wiki/Arginin (last visit january 2014)

 NMR-Data [1] for Alanine:

alanin Atom Atomtyp Chemical Shift [ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average standard deviation entries2
H H 8.193 0.658 60330 8.24 8.19
H 4.25 0.448 45753 4.32 4.62
H 1.352 0.285 43360 1.39 1.35
C C 177.73 3.627 38367 177.8 175.9
C 53.163 2.087 52586 52.5 50.5
C 19.06 2.412 49713 19.1 18.1
N N 123.318 6.449 56493 123.8 125.0
proportion of proteines  pK2 COOH pK1COOH isoelectrical point pK1NH2 pK2NH2
9.0%  –  2.3  6.1  9.9  –
CAS- Number  molar mass formula density melting point solubility
56-41-7 (L- Alanine)
338-69-2 (D- Alanine)
302-72-7 (DL- Alanine)
89.10 g/mol C3H7NO2 1,42 g·cm−3 295–297 °C (decomposition) good in water
(166,5 g·kg−1 for 25 °C;
217,9 g·kg−1 for 50 °C;
285,1 g·kg−1 for 75 °C;
373,0 g·kg−1 for 100 °C)[4]
bad in ethanole
insoluble in diethylether

1 Depending on the type of atom it was 1H, 13C or 15N chemical shift. 1H und 13C relative to TMS and 15N relative to liquid ammonia

2 Number of individual chemical shift data for averaging according to [2]

3 with Alanine as neighborhood in the hexapeptide Gly-Gly-X-Ala-Gly-Gly [3]

4 with Proline as neighborhood in the hexapeptide Gly-Gly-X-Pro-Gly-Gly [3]

sources:

[1] “BioMagResBank”, Eldon L. Ulrich; Hideo Akutsu; Jurgen F. Doreleijers; Yoko Harano; Yannis E. Ioannidis; Jundong Lin; Miron Livny; Steve Mading; Dimitri Maziuk; Zachary Miller; Eiichi Nakatani; Christopher F. Schulte; David E. Tolmie; R. Kent Wenger; Hongyang Yao; John L. Markley; Nucleic Acids Research 36, D402-D408 (2008) doi: 10.1093/nar/gkm957

[2] http://www.bmrb.wisc.edu/ last visit march 2017

[3] David S. Wishart, Colin G. Bigam, Arne Holm, Robert S. Hodges, Brian D. Sykes; Journal of Biomolecular NMR
January 1995, Volume 5, Issue 1, pp 67-81 doi:10.1007/BF00227471

[4] Wikipedia http://de.wikipedia.org/wiki/Aminos%C3%A4uren (last visit Januar 2014)

[5] Wikipedia http://de.wikipedia.org/wiki/Alanin (las visit Januar 2014)

NMR- data

Chemical shift [ppm] (Multiplicity) Coupling constants [Hz]
1H  5.02
3.88 (4*3)
J(H,D)   2 (9)
13C  126.3 (4)
61.5 (4*5)
J(C,D) 22
 H2O/HOD SHift  5

Physical data

Formula  C2D3F3
Molecular weight [g/mol]  87.06
Density (d420)  1.42
Melting point [°C]  -44
Boiling point [°C]  77
Inflammation temperature [°C]
Refraction index (nD20)  1.30
Dynamic viscosity (20°C) [mPa s]
Magnetic suszeptibility (20°C)
Dielectrical constant
Dipole momentum [D]
Polarity [kJ/mol]
Donor strength [kJ/mol]

NMR- data

Chemical shift [ppm] (Multiplicity) Coupling constants [Hz]
1H  5.91 (5)  
13C  74.2 (5)  
H2O/HOD Shift 1.5

Physical data

Formula  C2D2Cl4
Molecular weight [g/mol]  169.86
Density (d420)  1.7
Melting point [°C]  -43
Boiling point [°C]  146
Inflammation temperature [°C]
Refraction index (nD20)  1.493
Dynamic viscosity (20°C) [mPa s]
Magnetic suszeptibility (20°C)
Dielectrical constant
Dipole momentum [D]
Polarity [kJ/mol]
Donor strength [kJ/mol]