Spectrum Details
BMDB ID:BMDB0000876
Compound name:Vitamin D3
Spectrum type:1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)
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Multiplets 
6.24
6.04
4.90
3.95
2.82
2.57
2.40
2.28
2.18
1.92
1.68
1.50
1.30
1.13
1.00
0.92
0.87
0.86
0.54
Assignment Table
Row No.Cluster MidpointNo. PeaksCoupling TypeNo. H'sAtom No.Peak Centers (ppm)
16.242d1
55
6.236.25
26.042d1
50
6.036.04
34.903m2
70
71
4.824.825.05
43.955m1
65
3.943.943.953.953.96
52.823m2
43
44
2.812.832.83
62.574dd2
57
58
2.562.562.582.59
72.407m2
66
67
2.382.392.392.402.412.412.42
82.284dd2
57
58
2.272.282.292.30
92.187m2
66
67
2.162.162.172.182.192.192.20
101.9216m7
30
31
32
35
36
68
69
1.861.861.871.881.881.891.911.911.921.931.931.941.961.981.992.01
111.688m5
41
42
56
68
69
1.651.661.671.671.681.691.701.71
121.508m8
33
34
41
42
43
44
45
46
1.461.471.491.501.511.521.531.54
131.3013m8
29
31
32
35
36
37
51
52
1.241.251.261.271.281.291.301.321.321.341.341.351.37
141.139m4
51
52
53
54
1.091.091.101.121.131.141.151.161.17
151.004q2
45
46
0.981.001.011.03
160.922d2
53
54
0.910.92
170.872d3
59
60
61
0.870.87
180.862d3
62
63
64
0.860.86
190.541s3
38
39
40
0.54
Experimental Conditions
Sample Concentration:31.25 mM
Solvent:CDCl3
Sample Mass:12.0 mg
Sample Assessment:Excellent
Spectrum Assessment:Excellent
Instrument Type:Bruker
Nucleus:1H
Frequency:600 MHz
Sample pH:Not Applic
Sample Temperature:25.0 Celsius
Chemical Shift Reference:TMS
Documentation
Document DescriptionDownloadFile Size
List of chemical shift values for the spectrum (TXT)Download file4.19 KB
Peak Assignments (PNG)Download file224 KB
Spectra Image with Peak Assignments (PNG)Download file224 KB
Raw Spectrum Image (PNG)Download file8.16 KB
nmrML File (NMRML)Download file1.1 MB
JCAMP-DX File (JDX)Download file1.9 MB
Raw Free Induction Decay (FID) File for Spectral Processing (Bruker) (ZIP)Download file362 KB
Validation ReportNot AvailableNot Available
References
  1. Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed: 18953024 ]