Spektraris NMR
Xylocarpins I
Common Name: Xylocarpins I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H44O16/c1-16(38)46-22-13-36-33(7)26(25(30(43)44-9)47-17(2)39)31(5)15-35(33)24(28(31)48-18(3)40)29(49-19(4)41)37(36,53-34(8,51-35)52-36)21-12-23(42)50-27(32(21,22)6)20-10-11-45-14-20/h10-11,14,21-22,24-29H,12-13,15H2,1-9H3/t21-,22+,24+,25+,26+,27+,28-,29-,31+,32+,33-,34?,35+,36+,37-/m1/s1
InChIKey: InChIKey=MVSTZQODPJTAFU-BDCYRHEDSA-N
Formula: C37H44O16
Molecular Weight: 744.7371
Exact Mass: 744.262935
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cui, J., Wu, J., Deng, Z., Proksch, P., Lin, W. J Nat Prod (2007) 70, 772-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (C) | 83.1 |
| 2 (CH) | 51.5 |
| 3 (CH) | 76.5 |
| 4 (C) | 46.8 |
| 5 (CH) | 40.2 |
| 6 (CH) | 71.5 |
| 7 (C) | 169.7 |
| 8 (C) | 84.8 |
| 9 (C) | 86.3 |
| 10 (C) | 47.7 |
| 11 (CH2) | 31.6 |
| 12 (CH) | 69 |
| 13 (C) | 38.8 |
| 14 (CH) | 44 |
| 15 (CH2) | 26.6 |
| 16 (C) | 169.9 |
| 17 (CH) | 76.8 |
| 18 (CH3) | 14.1 |
| 19 (CH3) | 13.3 |
| 20 (C) | 121 |
| 21 (CH) | 140.9 |
| 22 (CH) | 109.7 |
| 23 (CH) | 143.1 |
| 28 (CH3) | 15.5 |
| 29 (CH2) | 42.1 |
| 30 (CH) | 70.3 |
| 3a (C) | 171.6 |
| 3b (CH3) | 21.2 |
| 6a (C) | 169.8 |
| 6b (CH3) | 21.1 |
| 7a (CH3) | 52.9 |
| 9a (C) | 119.2 |
| 9b (CH3) | 21.4 |
| 12a (C) | 169.7 |
| 12b (CH3) | 21.6 |
| 30a (C) | 169.3 |
| 30b (CH3) | 21.4 |
