Spektraris NMR
Spergulin A
Common Name: Spergulin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21-,22+,23-,24+,25-,26+,27+,28-,29+,31+,32+,33+,34-,35-/m1/s1
InChIKey: InChIKey=JSYXOTDTFUFIKN-CKRDCMDVSA-N
Formula: C35H58O11S1
Molecular Weight: 686.895859
Exact Mass: 686.369983
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) | 25.7 |
| 3 (CH) | 87.8 |
| 4 (C) | 38.8 |
| 5 (CH) | 54.8 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 32.8 |
| 8 (C) | 44.7 |
| 9 (CH) | 48.1 |
| 10 (C) | 36.2 |
| 11 (CH2) | 31.8 |
| 12 (CH) | 67.3 |
| 13 (CH) | 54.5 |
| 14 (C) | 40.9 |
| 15 (CH2) | 44.4 |
| 16 (CH) | 64.1 |
| 17 (CH) | 62.7 |
| 18 (C) | 46 |
| 19 (CH2) | 44.6 |
| 20 (CH2) | 36.7 |
| 21 (C) | 52.2 |
| 22 (C) | 213.6 |
| 23 (CH3) | 27.3 |
| 24 (CH3) | 16.1 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 18.5 |
| 28 (CH3) | 17.1 |
| 29 (CH3) | 20.1 |
| 30 (CH3) | 25.7 |
| 1' (CH) | 105.7 |
| 2' (CH) | 72.3 |
| 3' (CH) | 82.6 |
| 4' (CH) | 68.4 |
| 5' (CH2) | 65 |
