Spektraris NMR
Colocynthoside B
Common Name: Colocynthoside B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H62O15/c1-18(16-43)11-20-13-41(7,52)34-24(54-20)14-39(5)26-10-9-21-22(42(26,8)27(45)15-40(34,39)6)12-23(35(51)38(21,3)4)55-37-33(31(49)29(47)25(17-44)56-37)57-36-32(50)30(48)28(46)19(2)53-36/h9,11-12,19-20,22,24-26,28-34,36-37,43-44,46-50,52H,10,13-17H2,1-8H3/b18-11+/t19-,20-,22+,24+,25+,26-,28-,29+,30+,31-,32+,33+,34-,36-,37+,39-,40+,41-,42-/m0/s1
InChIKey: InChIKey=BEQDSDZQSKPXIG-JWHXEHHGSA-N
Formula: C42H62O15
Molecular Weight: 806.934308
Exact Mass: 806.408871
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yoshikawa, M., Morikawa, T., Kobayashi, H., Nakamura, A., Matsuhira, K., Nakamura, S., Matsuda, H. Chem Pharm Bull (2007) 55, 428-34
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 (CH) | 120.9 |
| 2 (C) | 147.1 |
| 3 (C) | 196.5 |
| 4 (C) | 49.6 |
| 5 (C) | 137.2 |
| 6 (CH) | 119.9 |
| 7 (CH2) | 24 |
| 8 (CH) | 41.7 |
| 9 (C) | 49.7 |
| 10 (CH) | 35.4 |
| 11 (C) | 213.8 |
| 12 (CH2) | 49.4 |
| 13 (C) | 48.8 |
| 14 (C) | 48.7 |
| 15 (CH2) | 42.1 |
| 16 (CH) | 71 |
| 17 (CH) | 56.5 |
| 18 (CH3) | 20.1 |
| 19 (CH3) | 20.3 |
| 20 (C) | 72.4 |
| 21 (CH3) | 30.2 |
| 22 (CH2) | 46.5 |
| 23 (CH) | 71.5 |
| 24 (CH) | 126.3 |
| 25 (C) | 138.2 |
| 26 (CH2) | 67.7 |
| 27 (CH3) | 14 |
| 28 (CH3) | 27.3 |
| 29 (CH3) | 20.8 |
| 30 (CH3) | 20.5 |
| 1' (CH) | 98.7 |
| 2' (CH) | 79.4 |
| 3' (CH) | 78.1 |
| 4' (CH) | 70.6 |
| 5' (CH) | 78.6 |
| 6' (CH2) | 62 |
| 1'' (CH) | 102.3 |
| 2'' (CH) | 72.5 |
| 3'' (CH) | 72.9 |
| 4'' (CH) | 74.4 |
| 5'' (CH) | 69.8 |
| 6'' (CH3) | 18.8 |
