Spektraris NMR
S-benzyl phenylmethanesulfinothioate
Common Name: S-benzyl phenylmethanesulfinothioate
Synonyms: S-benzyl phenylmethanesulfinothioate
CAS Registry Number:
InChI: InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey: InChIKey=VUJONJHZKSZFSA-UHFFFAOYSA-N
Formula: C14H14O1S2
Molecular Weight: 262.393047
Exact Mass: 262.048606
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Kubec R., Kim S., Musah R.A. Phytochemistry (2002) 61, 675-80
Species:
Notes: Family : Aromatics, Type : Benzenes, Group : Thiosulfinates; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 128.2 |
| 2 (CH) | 129.4 |
| 3 (CH) | 129.9 |
| 4 (CH) | 129.4 |
| 5 (CH) | 128.2 |
| 6 (C) | 131.8 |
| 7 (CH2) | 35.7 |
| 1' (CH2) | 62.6 |
| 2' (C) | 131.2 |
| 3' (CH) | 129.2 |
| 4' (CH) | 129 |
| 5' (CH) | 129.9 |
| 6' (CH) | 129 |
| 7' (CH) | 129.2 |
