Cholecalciferol (Vitamin D3)
Compound with spectra: 10 NMR, 4 FTIR, and 5 MS (GC)
| SpectraBase Compound ID | GdezsDXJfV4 |
|---|---|
| InChI | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 |
| InChIKey | QYSXJUFSXHHAJI-YRZJJWOYSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C27H44O |
| Exact Mass | 384.339216 g/mol |
| Enantiomer InChIKey | QYSXJUFSXHHAJI-ZMACCQFVSA-N |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Supelco, Sigma-Aldrich Inc. |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | 47763 |
| Copyright | Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich |
| Catalog Number | V3808 |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Fluka AG, Buchs, Switzerland |
| Solvent | Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CD3OD |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CD3OD |
| Copyright | Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Co. LLC. |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | V3808 |
| Solvent | CDCl3 |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Co. LLC. |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | V3808 |
| Solvent | CDCl3 |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan |
| Technique | MULLED IN MINERAL OIL; (MULLED IN PERFLUORINATED HYDROCARBON) |
| Copyright | Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | V3808 |
| Technique | Mull |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | QA-33-173-0 |
- VITAMIN D3 Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3Z)-
- Cholecalciferol
- Vitamin D3
- Cholecalciferol III
- Cholecalciferol II
- Cholecalciferol IV
- Cholecalciferol I
- (+)-Vitamin D3
- Calciol
- (1S,3Z)-4-methylidene-3-(2-((1R,3aS,4E,7aR)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-4H-\rinden-4-ylidene)ethylidene)cyclohexan-1-ol
- Activated 7-dehydrocholesterol
- 7-Dehydrocholesterol activated
9,10-Secochola-5,7,10(19)-triene-3,24-diol, (3.beta.,5Z,7E)-
25-HYDROXYVITAMIN-D3
9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3.beta.,5Z,7E)-
25-HYDROXY-5,6-TRANS-VITAMIN-D3
25S,26-Dihydroxy-cholecalciferol
(3.beta,5Z,7E)-24-Oxa-9,10-secocholesta-5,7,10(19)-trien-3-ol
10-OXO-TRANS-VITAMIN-D3
Keto-trans-vitamin D3
| Title | Journal or Book | Year |
|---|---|---|
| Synthesis and NMR Studies of 13C-Labeled Vitamin D Metabolites1 | The Journal of Organic Chemistry | 2002 |
| Natural Abundance13C-NMR. of Vitamin D3Metabolites | Helvetica Chimica Acta | 1980 |
| Carbon-13 nuclear magnetic resonance spectra of vitamins D and related compounds. | Journal of Nutritional Science and Vitaminology | 1975 |