Spektraris NMR
Neocimicigenoside B
Common Name: Neocimicigenoside B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H58O10/c1-18-15-21-28(44-19(2)38)32(5,6)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChIKey: InChIKey=TWFVBWUFOFPXEY-GEOUWNACSA-N
Formula: C37H58O10
Molecular Weight: 662.851841
Exact Mass: 662.402998
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mimaki, Y., Nadaoka, I., Yasue, M., Ohtake, Y., Ikeda, M., Watanabe, K., Sashida, Y. J Nat Prod (2006) 69, 829-32
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 32.3 |
| 2 (CH2) | 30 |
| 3 (CH) | 88.5 |
| 4 (C) | 41.3 |
| 5 (CH) | 47.5 |
| 6 (CH2) | 21 |
| 7 (CH2) | 26.3 |
| 8 (CH) | 48.9 |
| 9 (C) | 19.9 |
| 10 (C) | 26.5 |
| 11 (CH2) | 26.3 |
| 12 (CH2) | 34.1 |
| 13 (C) | 40.8 |
| 14 (C) | 46.8 |
| 15 (CH) | 82.8 |
| 16 (C) | 106.1 |
| 17 (CH) | 61.8 |
| 18 (CH3) | 19.9 |
| 19 (CH2) | 30.9 |
| 20 (CH) | 26.1 |
| 21 (CH3) | 20.5 |
| 22 (CH2) | 29.8 |
| 23 (CH) | 67.5 |
| 24 (CH) | 75 |
| 25 (C) | 75.1 |
| 26 (CH3) | 26.5 |
| 27 (CH3) | 33.8 |
| 28 (CH3) | 25.6 |
| 29 (CH3) | 15.4 |
| 30 (CH3) | 11.8 |
| 1' (CH) | 107.4 |
| 2' (CH) | 75.5 |
| 3' (CH) | 78.5 |
| 4' (CH) | 71.2 |
| 5' (CH2) | 66.9 |
| 24a (C) | 170.5 |
| 24b (CH3) | 20.6 |
