Spektraris NMR
11-Oxomogroside II A1
Common Name: 11-Oxomogroside II A1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H70O14/c1-20(21-15-16-40(6)26-12-10-22-23(11-13-27(44)38(22,2)3)42(26,8)28(45)17-41(21,40)7)9-14-29(39(4,5)52)56-37-35(51)33(49)31(47)25(55-37)19-53-36-34(50)32(48)30(46)24(18-43)54-36/h10,20-21,23-27,29-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,27+,29-,30-,31-,32+,33+,34-,35-,36-,37+,40+,41-,42+/m1/s1
InChIKey: InChIKey=DIMVUFICPPIRQD-CQSXLOEPSA-N
Formula: C42H70O14
Molecular Weight: 798.998429
Exact Mass: 798.476557
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Akihisa, T., Hayakawa, Y., Tokuda, H., Banno, N., Shimizu, N., Suzuki, T., Kimura, Y. J Nat Prod (2007) 70, 783-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cucurbitanes; 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) | 21.2 |
| 2 (CH2) | 29.7 |
| 3 (CH) | 75.6 |
| 4 (C) | 41.9 |
| 5 (C) | 141.4 |
| 6 (CH) | 119 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 44.1 |
| 9 (C) | 49.1 |
| 10 (CH) | 36.1 |
| 11 (C) | 213.9 |
| 12 (CH2) | 48.8 |
| 13 (C) | 49.1 |
| 14 (C) | 49.7 |
| 15 (CH2) | 34.6 |
| 16 (CH2) | 28 |
| 17 (CH) | 50 |
| 18 (CH3) | 17 |
| 19 (CH3) | 20.2 |
| 20 (CH) | 36 |
| 21 (CH3) | 18.5 |
| 22 (CH2) | 33 |
| 23 (CH2) | 29.8 |
| 24 (CH) | 92.7 |
| 25 (C) | 72.7 |
| 26 (CH3) | 24.3 |
| 27 (CH3) | 27 |
| 28 (CH3) | 27.9 |
| 29 (CH3) | 26.3 |
| 30 (CH3) | 18.3 |
| 1' (CH) | 106.3 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.5 |
| 4' (CH) | 72.1 |
| 5' (CH) | 76.4 |
| 6' (CH2) | 70.4 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.5 |
| 3'' (CH) | 78.1 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 78.6 |
| 6'' (CH2) | 62.6 |
