Spektraris NMR
cucurbitacin B 2-sulfate
Common Name: cucurbitacin B 2-sulfate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H46O11S/c1-17(33)42-27(2,3)13-12-23(35)32(9,38)25-20(34)15-29(6)22-11-10-18-19(31(22,8)24(36)16-30(25,29)7)14-21(43-44(39,40)41)26(37)28(18,4)5/h10,12-13,19-22,25,34,38H,11,14-16H2,1-9H3,(H,39,40,41)/b13-12+/t19-,20-,21+,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey: InChIKey=OCFTZYJLDGPTQM-JEOULVOFSA-N
Formula: C32H46O11S1
Molecular Weight: 638.768362
Exact Mass: 638.276083
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chen, Z.T., Lee, S.W., Chen, C.M. Chem Pharm Bull (2006) 54, 1605-7
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) | 34.9 |
| 2 (CH) | 77.5 |
| 3 (C) | 210.5 |
| 4 (C) | 51.1 |
| 5 (C) | 140.7 |
| 6 (CH) | 120.5 |
| 7 (CH2) | 24.2 |
| 8 (CH) | 42.9 |
| 9 (C) | 49 |
| 10 (CH) | 34.5 |
| 11 (C) | 212.8 |
| 12 (CH2) | 49.2 |
| 13 (C) | 51.8 |
| 14 (C) | 48.9 |
| 15 (CH2) | 46.3 |
| 16 (CH) | 70.6 |
| 17 (CH) | 59.4 |
| 18 (CH3) | 20.5 |
| 19 (CH3) | 19.8 |
| 20 (C) | 79.7 |
| 21 (CH3) | 25.4 |
| 22 (C) | 204.3 |
| 23 (CH) | 122.5 |
| 24 (CH) | 150 |
| 25 (C) | 79.9 |
| 26 (CH3) | 26.2 |
| 27 (CH3) | 26.7 |
| 28 (CH3) | 28.8 |
| 29 (CH3) | 21.8 |
| 30 (CH3) | 18.8 |
| 25a (C) | 170 |
| 25b (CH3) | 21.9 |
