Dataset

process

dataset for process

1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 3.66 (dd, J = 10.0, 5.6 Hz, 1H, 24-CHH), 3.33 (s, 3H, OCH3), 3.01 (t, J = 9.8 Hz, 1H, 24-CHH), 2.77 (t, J = 2.8 Hz, 1H, 6-CH), 2.00–1.85 (m, 3H), 1.81–1.69 (m, 2H), 1.69–1.58 (m, 1H), 1.52–1.49 (m, 1H), 1.48–1.38 (m, 3H), 1.26 (d, J = 1.2 Hz, 1H), 1.24 (d, J = 3.2 Hz, 1H), 1.22–1.09 (m, 3H), 1.08–1.04 (m, 2H), 1.02 (s, 3H, 19-CH3), 0.97 (d, J = 6.6 Hz, 3H, 21-CH3), 0.89 (dt, J = 8.8, 4.3 Hz, 2H), 0.86–0.77 (m, 2H), 0.67 (s, 3H, 18-CH3), 0.59–0.50 (m, 1H), 0.49–0.38 (m, 3H).Impurities: Spectrum contains ethyl acetate (4.12 ppm, 2.01 ppm, 1.26 ppm), water (1.54 ppm), pentane (0.88 ppm, 1.27 ppm).

Chemical Information

Molecular Image
InChI InChI=1S/C26H41BrO/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h15-23H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1
SMILES BrC[C@H]1C[C@@H]1[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@]23[C@]1(C)CC[C@@H]3C2)OC)C
InChIKey XPMFNYCXXXHKST-VVBRJHLJSA-N
Exact Mass 449.507 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XPMFNYCXXXHKST-VVBRJHLJSA-N/BFO0000015
License URL
Source https://www.chemotion-repository.net/inchikey/XPMFNYCXXXHKST-VVBRJHLJSA-N/BFO0000015
Version
Author Savumiga Shanmugamani
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-08-27T12:45:43Z
Related Molecule
  • nfdi4chem-mol7667 (Unknown Molecule)
    • Field Value
    Measurement Technique process
    Measurement Variables
    title : Dec12-2022

    date : 20221212

    starting time : 13.20 h

    label : SAS-59

    id : 242783

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.