Spektraris NMR
Spirocaracolitone J
Common Name: Spirocaracolitone J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H60O16/c1-27-22-39(67-45(59)34-18-14-12-15-19-34)50(10)44(68-46(60)35-20-16-13-17-21-35)43(66-33(7)57)49(9)25-52(50,69-47(49)61)53(27)29(3)42(65-32(6)56)51(26-63-30(4)54)38-23-36(58)40(62-11)28(2)48(38,8)24-37(41(51)53)64-31(5)55/h12-22,29,37-39,41-44H,23-26H2,1-11H3/t29-,37+,38+,39-,41-,42-,43+,44-,48+,49-,50-,51-,52+,53+/m0/s1
InChIKey: InChIKey=ZVDLHKYDXJFAAO-HGMCTFAGSA-N
Formula: C53H60O16
Molecular Weight: 953.035927
Exact Mass: 952.388136
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Asim, M., Hussien, H., Arnason, J.T., Poveda, L., Durst, T. J Nat Prod (2007) 70, 1228-32
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Miscellanea; 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) | 39.2 |
| 2 (C) | 193.2 |
| 3 (C) | 147.6 |
| 4 (C) | 153.7 |
| 5 (C) | 44.1 |
| 6 (CH2) | 46.1 |
| 7 (CH) | 65.1 |
| 8 (CH) | 56.3 |
| 9 (C) | 41.8 |
| 10 (CH) | 55.9 |
| 11 (CH) | 82.1 |
| 12 (CH) | 44 |
| 13 (C) | 54.5 |
| 14 (C) | 134.5 |
| 15 (CH) | 127.4 |
| 16 (CH) | 69.3 |
| 17 (C) | 47.6 |
| 18 (C) | 89.6 |
| 19 (CH2) | 43.5 |
| 20 (C) | 47 |
| 21 (CH) | 72.3 |
| 22 (CH) | 72.7 |
| 23 (CH3) | 11.5 |
| 24 (CH3) | 18.3 |
| 25 (CH2) | 64.7 |
| 26 (CH3) | 13.7 |
| 27 (CH3) | 23.5 |
| 28 (CH3) | 16.2 |
| 29 (CH3) | 20.9 |
| 30 (C) | 175.5 |
| 3a (CH3) | 59.6 |
| 7a (C) | 170 |
| 7b (CH3) | 20.2 |
| 11a (C) | 170 |
| 11b (CH3) | 20.4 |
| 16a (C) | 165.7 |
| 16b (C) | 128.9 |
| 16c (CH) | 129.8 |
| 16d (CH) | 128.6 |
| 16e (CH) | 133.8 |
| 16f (CH) | 128.6 |
| 16g (CH) | 129.8 |
| 21a (C) | 170.2 |
| 21b (CH3) | 20.4 |
| 22a (C) | 165.5 |
| 22b (C) | 128.7 |
| 22c (CH) | 129.7 |
| 22d (CH) | 128.4 |
| 22e (CH) | 133.5 |
| 22f (CH) | 128.4 |
| 22g (CH) | 129.7 |
| 25a (C) | 171.3 |
| 25b (CH3) | 20.8 |
