Spektraris NMR
b-Solamarine
Common Name: b-Solamarine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30?,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1
InChIKey: InChIKey=MBWUSSKCCUMJHO-BSGFVEOSSA-N
Formula: C45H73N1O15
Molecular Weight: 868.060607
Exact Mass: 867.498021
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Weissenberg, M. Phytochemistry (2001) 58, 501-8
Species:
Notes: Family : Steroids, Type : Spirostanes; 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) | 37.52 |
| 2 (CH2) | 30.18 |
| 3 (CH) | 78.1 |
| 4 (CH2) | 38.98 |
| 5 (C) | 140.82 |
| 6 (CH) | 121.85 |
| 7 (CH2) | 32.42 |
| 8 (CH) | 31.61 |
| 9 (CH) | 50.38 |
| 10 (C) | 37.17 |
| 11 (CH2) | 21.17 |
| 12 (CH2) | 40.13 |
| 13 (C) | 40.73 |
| 14 (CH) | 56.05 |
| 15 (CH2) | 33.15 |
| 16 (CH) | 78.63 |
| 17 (CH) | 62.22 |
| 18 (CH3) | 16.86 |
| 19 (CH3) | 19.42 |
| 20 (CH) | 43.01 |
| 21 (CH3) | 16.19 |
| 22 (C) | 99.44 |
| 23 (CH2) | 27.07 |
| 24 (CH2) | 29.26 |
| 25 (CH) | 31.42 |
| 26 (CH2) | 50.58 |
| 27 (CH3) | 19.8 |
| 1' (CH) | 100.28 |
| 2' (CH) | 78.1 |
| 3' (CH) | 77.87 |
| 4' (CH) | 78.72 |
| 5' (CH) | 76.94 |
| 6' (CH2) | 61.31 |
| 1'' (CH) | 102.08 |
| 2'' (CH) | 72.54 |
| 3'' (CH) | 72.75 |
| 4'' (CH) | 73.93 |
| 5'' (CH) | 70.45 |
| 6'' (CH3) | 18.67 |
| 1''' (CH) | 102.92 |
| 2''' (CH) | 72.57 |
| 3''' (CH) | 72.85 |
| 4''' (CH) | 74.13 |
| 5''' (CH) | 69.56 |
| 6''' (CH3) | 18.52 |
