Spektraris NMR
Volubiloside A
Common Name: Volubiloside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H80O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h10,20-23,25-45,49-57H,11-19H2,1-9H3/t20-,21-,22-,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43-,44+,45+,46+,47+,48+/m1/s1
InChIKey: InChIKey=BTLNMUKZJKKYNI-PHLDJYKMSA-N
Formula: C48H80O20
Molecular Weight: 977.138682
Exact Mass: 976.524295
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Sahu, N., Panda, N., Mandal, N., Banerjee, S., Koike, K., Nikaido, T. Phytochemistry (2002) 61, 383-8
Species:
Notes: Family : Steroids, Type : Pregnanes; 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 (CH2) | 39.8 |
| 2 (CH2) | 30.6 |
| 3 (CH) | 77.8 |
| 4 (CH2) | 39.4 |
| 5 (C) | 140.7 |
| 6 (CH) | 122.3 |
| 7 (CH2) | 28.3 |
| 8 (CH) | 38.2 |
| 9 (CH) | 49.9 |
| 10 (C) | 39.5 |
| 11 (CH) | 71.6 |
| 12 (CH) | 80.5 |
| 13 (C) | 54.1 |
| 14 (C) | 84.3 |
| 15 (CH2) | 34.1 |
| 16 (CH2) | 27.1 |
| 17 (CH) | 54.7 |
| 18 (CH3) | 11.5 |
| 19 (CH3) | 19 |
| 20 (CH) | 70.5 |
| 21 (CH3) | 23.7 |
| 1' (CH) | 96.3 |
| 2' (CH2) | 37.3 |
| 3' (CH) | 78 |
| 4' (CH) | 83.2 |
| 5' (CH) | 69 |
| 6' (CH3) | 18.6 |
| 1'' (CH) | 100.4 |
| 2'' (CH2) | 37.1 |
| 3'' (CH) | 78.1 |
| 4'' (CH) | 83.4 |
| 5'' (CH) | 69.2 |
| 6'' (CH3) | 18.5 |
| 1''' (CH) | 104 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 83 |
| 4''' (CH) | 83 |
| 5''' (CH) | 69.3 |
| 6''' (CH3) | 18.3 |
| 1'''' (CH) | 106.5 |
| 2'''' (CH) | 75.5 |
| 3'''' (CH) | 78.4 |
| 4'''' (CH) | 71.9 |
| 5'''' (CH) | 78.4 |
| 6'''' (CH2) | 63 |
| 3'a (CH3) | 59 |
| 3''b (CH3) | 58.9 |
| 3'''b (CH3) | 61.8 |
