Spektraris NMR
12-O-Methyljaborosotetrol
Common Name: 12-O-Methyljaborosotetrol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O8/c1-14-15(2)24(32)36-22(14)23-16(3)27(33)11-9-18-17-12-21(31)28(34)10-7-8-20(30)25(28,4)19(17)13-29(35-6,37-23)26(18,27)5/h7-8,16-19,21-23,31,33-34H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22?,23?,25+,26+,27-,28+,29+/m1/s1
InChIKey: InChIKey=PJTLBZSNUIZEGL-YJKSCPPYSA-N
Formula: C29H40O8
Molecular Weight: 516.624211
Exact Mass: 516.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Misico, R.I., Veleiro, A.S., Burton, G., Oberti, J.C. Phytochemistry (1997) 45, 1045-8
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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 (C) | 203.7 |
| 2 (CH) | 128.2 |
| 3 (CH) | 141.8 |
| 4 (CH2) | 32.8 |
| 5 (C) | 77.3 |
| 6 (CH) | 74 |
| 7 (CH2) | 29.8 |
| 8 (CH) | 29.4 |
| 9 (CH) | 38.3 |
| 10 (C) | 51.4 |
| 11 (CH2) | 35.1 |
| 12 (C) | 102 |
| 13 (C) | 48 |
| 14 (CH) | 45.6 |
| 15 (CH2) | 22.7 |
| 16 (CH2) | 33.8 |
| 17 (C) | 80 |
| 18 (CH3) | 10.6 |
| 19 (CH3) | 15.7 |
| 20 (CH) | 35.1 |
| 21 (CH3) | 12.2 |
| 22 (CH) | 69.1 |
| 23 (CH) | 82.7 |
| 24 (C) | 156.2 |
| 25 (C) | 125.1 |
| 26 (C) | 175.6 |
| 27 (CH3) | 8.4 |
| 28 (CH3) | 12.1 |
| 12a (CH3) | 47.5 |
