Spektraris NMR
Spergulacin
Common Name: Spergulacin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H68O12/c1-19-27(46)28(47)29(48)35(51-19)53-31-23(45)18-50-34(30(31)49)52-26-11-12-38(6)24(36(26,3)4)10-13-40(8)25(38)16-21(43)33-39(7)15-14-37(5,20(2)42)32(39)22(44)17-41(33,40)9/h19,21-35,43-49H,10-18H2,1-9H3/t19-,21+,22-,23+,24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34-,35-,37-,38-,39-,40+,41+/m0/s1
InChIKey: InChIKey=MANGRJWRZAVDAV-NPWKFLGXSA-N
Formula: C41H68O12
Molecular Weight: 752.973002
Exact Mass: 752.471078
NMR Solvent: DMSO-d6
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) | 38.2 |
| 2 (CH2) | 25.8 |
| 3 (CH) | 87.8 |
| 4 (C) | 38.8 |
| 5 (CH) | 54.8 |
| 6 (CH2) | 17.8 |
| 7 (CH2) | 32.8 |
| 8 (C) | 44.7 |
| 9 (CH) | 48.1 |
| 10 (C) | 36.1 |
| 11 (CH2) | 31.8 |
| 12 (CH) | 67.3 |
| 13 (CH) | 54.5 |
| 14 (C) | 40.9 |
| 15 (CH2) | 44.3 |
| 16 (CH) | 64 |
| 17 (CH) | 62.8 |
| 18 (C) | 45.9 |
| 19 (CH2) | 44.6 |
| 20 (CH2) | 36.7 |
| 21 (C) | 52.2 |
| 22 (C) | 213.6 |
| 23 (CH3) | 27.4 |
| 24 (CH3) | 16 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 18.4 |
| 28 (CH3) | 17.1 |
| 29 (CH3) | 20.1 |
| 30 (CH3) | 25.7 |
| 1' (CH) | 105.6 |
| 2' (CH) | 73.8 |
| 3' (CH) | 81 |
| 4' (CH) | 68.2 |
| 5' (CH2) | 65.3 |
| 1'' (CH) | 100.5 |
| 2'' (CH) | 70.5 |
| 3'' (CH) | 70.6 |
| 4'' (CH) | 72.1 |
| 5'' (CH) | 68 |
| 6'' (CH3) | 17.8 |
