1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) (BMDB0000876)
Spectrum Details
| BMDB ID: | BMDB0000876 |
|---|---|
| Compound name: | Vitamin D3 |
| Spectrum type: | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) |
Spectrum View
Spectra Viewer Instructions...
| Assignment Table | |||||||
|---|---|---|---|---|---|---|---|
| Row No. | Cluster Midpoint | No. Peaks | Coupling Type | No. H's | Atom No. | Peak Centers (ppm) | |
| 1 | 6.24 | 2 | d | 1 | 55 | 6.236.25 | |
| 2 | 6.04 | 2 | d | 1 | 50 | 6.036.04 | |
| 3 | 4.90 | 3 | m | 2 | 70 71 | 4.824.825.05 | |
| 4 | 3.95 | 5 | m | 1 | 65 | 3.943.943.953.953.96 | |
| 5 | 2.82 | 3 | m | 2 | 43 44 | 2.812.832.83 | |
| 6 | 2.57 | 4 | dd | 2 | 57 58 | 2.562.562.582.59 | |
| 7 | 2.40 | 7 | m | 2 | 66 67 | 2.382.392.392.402.412.412.42 | |
| 8 | 2.28 | 4 | dd | 2 | 57 58 | 2.272.282.292.30 | |
| 9 | 2.18 | 7 | m | 2 | 66 67 | 2.162.162.172.182.192.192.20 | |
| 10 | 1.92 | 16 | m | 7 | 30 31 32 35 36 68 69 | 1.861.861.871.881.881.891.911.911.921.931.931.941.961.981.992.01 | |
| 11 | 1.68 | 8 | m | 5 | 41 42 56 68 69 | 1.651.661.671.671.681.691.701.71 | |
| 12 | 1.50 | 8 | m | 8 | 33 34 41 42 43 44 45 46 | 1.461.471.491.501.511.521.531.54 | |
| 13 | 1.30 | 13 | m | 8 | 29 31 32 35 36 37 51 52 | 1.241.251.261.271.281.291.301.321.321.341.341.351.37 | |
| 14 | 1.13 | 9 | m | 4 | 51 52 53 54 | 1.091.091.101.121.131.141.151.161.17 | |
| 15 | 1.00 | 4 | q | 2 | 45 46 | 0.981.001.011.03 | |
| 16 | 0.92 | 2 | d | 2 | 53 54 | 0.910.92 | |
| 17 | 0.87 | 2 | d | 3 | 59 60 61 | 0.870.87 | |
| 18 | 0.86 | 2 | d | 3 | 62 63 64 | 0.860.86 | |
| 19 | 0.54 | 1 | s | 3 | 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 Description | Download | File Size |
|---|---|---|
| List of chemical shift values for the spectrum (TXT) | Download file | 4.19 KB |
| Peak Assignments (PNG) | Download file | 224 KB |
| Spectra Image with Peak Assignments (PNG) | Download file | 224 KB |
| Raw Spectrum Image (PNG) | Download file | 8.16 KB |
| nmrML File (NMRML) | Download file | 1.1 MB |
| JCAMP-DX File (JDX) | Download file | 1.9 MB |
| Raw Free Induction Decay (FID) File for Spectral Processing (Bruker) (ZIP) | Download file | 362 KB |
| Validation Report | Not Available | Not Available |
References
- 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 ]