Spektraris NMR
Spergulin B
Common Name: Spergulin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H64O11/c1-18-9-12-37(6)26(18)21(41)16-39(8)32(37)20(40)15-24-36(5)13-11-25(35(3,4)23(36)10-14-38(24,39)7)49-34-31(28(44)22(42)17-47-34)50-33-30(46)29(45)27(43)19(2)48-33/h19-34,40-46H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33-,34-,36-,37-,38+,39+/m0/s1
InChIKey: InChIKey=OXJDWSLZGBHGCI-SWOQWBBPSA-N
Formula: C39H64O11
Molecular Weight: 708.920362
Exact Mass: 708.444863
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Sahu, N.P., Koike, K., Banerjee, S., Achari, B., Nikaido, T. Phytochemistry (2001) 58, 1177-82
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Hopanes; 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) | 39.1 |
| 2 (CH2) | 27 |
| 3 (CH) | 88.5 |
| 4 (C) | 39.6 |
| 5 (CH) | 56.6 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33.6 |
| 8 (C) | 45.4 |
| 9 (CH) | 49.2 |
| 10 (C) | 37 |
| 11 (CH2) | 33.1 |
| 12 (CH) | 69.3 |
| 13 (CH) | 53.9 |
| 14 (C) | 41.8 |
| 15 (CH2) | 45.1 |
| 16 (CH) | 67.2 |
| 17 (CH) | 62.2 |
| 18 (C) | 45.4 |
| 19 (CH2) | 43.2 |
| 20 (CH2) | 29.9 |
| 21 (C) | 152 |
| 22 (CH2) | 106 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 17 |
| 27 (CH3) | 19.1 |
| 28 (CH3) | 16 |
| 1' (CH) | 106.1 |
| 2' (CH) | 78 |
| 3' (CH) | 79.6 |
| 4' (CH) | 71.5 |
| 5' (CH2) | 66.9 |
| 1'' (CH) | 101.9 |
| 2'' (CH) | 72.4 |
| 3'' (CH) | 72.6 |
| 4'' (CH) | 74.1 |
| 5'' (CH) | 69.7 |
| 6'' (CH3) | 18.7 |
