Spektraris NMR
Opercurins B
Common Name: Opercurins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H56O13/c1-18(40)50-32(2,3)13-12-24(42)37(9,46)30-21(41)15-34(6)23-11-10-19-20(36(23,8)25(43)16-35(30,34)7)14-26-38(47,33(19,4)5)51-29-28(45)27(44)22(17-39)48-31(29)49-26/h10,12-13,20-23,26-31,39,41,44-47H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22-,23+,26+,27-,28+,29-,30+,31+,34+,35-,36+,37+,38-/m1/s1
InChIKey: InChIKey=CCXHTWIKFXDCCF-BNWUWMAFSA-N
Formula: C38H56O13
Molecular Weight: 720.84491
Exact Mass: 720.372092
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kawahara, N., Kurata, A., Hakamatsuka, T., Sekita, S., Satake, M. Chem Pharm Bull (2004) 52, 1018-20
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) | 29.5 |
| 2 (CH) | 77 |
| 3 (C) | 97.1 |
| 4 (C) | 46.6 |
| 5 (C) | 141.5 |
| 6 (CH) | 120.6 |
| 7 (CH2) | 24.7 |
| 8 (CH) | 44.5 |
| 9 (C) | 50.2 |
| 10 (CH) | 34.9 |
| 11 (C) | 216.3 |
| 12 (CH2) | 49.6 |
| 13 (C) | 51.8 |
| 14 (C) | 49.1 |
| 15 (CH2) | 46.6 |
| 16 (CH) | 71.9 |
| 17 (CH) | 60 |
| 18 (CH3) | 20.7 |
| 19 (CH3) | 20.3 |
| 20 (C) | 80.3 |
| 21 (CH3) | 25.3 |
| 22 (C) | 205.2 |
| 23 (CH) | 122.7 |
| 24 (CH) | 151.5 |
| 25 (C) | 81.1 |
| 26 (CH3) | 26.4 |
| 27 (CH3) | 26.9 |
| 28 (CH3) | 25.3 |
| 29 (CH3) | 19.9 |
| 30 (CH3) | 19.4 |
| 1' (CH) | 100.3 |
| 2' (CH) | 73.7 |
| 3' (CH) | 75 |
| 4' (CH) | 71.9 |
| 5' (CH) | 80 |
| 6' (CH2) | 62.5 |
| 25a (C) | 171.9 |
| 25b (CH3) | 21.9 |
