Spektraris NMR
Caseargrewiins B
Common Name: Caseargrewiins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H46O11/c1-8-10-30(41)46-27-19-28-34(44-23(5)38)48-35(45-24(6)39)37(28)29(20-27)36(7,18-17-21(3)9-2)22(4)32(33(37)43)47-31(42)16-13-25-11-14-26(40)15-12-25/h9,11-17,19,22,27,29,32-35,40,43H,2,8,10,18,20H2,1,3-7H3/b16-13+,21-17-/t22-,27+,29+,32-,33+,34+,35-,36-,37-/m1/s1
InChIKey: InChIKey=YJKQLKAAMAXUDU-LRBOKHHASA-N
Formula: C37H46O11
Molecular Weight: 666.755957
Exact Mass: 666.304012
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kanokmedhakul, S., Kanokmedhakul, K., Kanarsa, T., Buayairaksa, M. J Nat Prod (2005) 68, 183-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 26.8 |
| 2 (CH) | 66 |
| 3 (CH) | 122.1 |
| 4 (C) | 144.3 |
| 5 (C) | 53.6 |
| 6 (CH) | 74.8 |
| 7 (CH) | 75.2 |
| 8 (CH) | 41.1 |
| 9 (C) | 39.2 |
| 10 (CH) | 36 |
| 11 (CH2) | 30.1 |
| 12 (CH) | 125.6 |
| 13 (C) | 133.9 |
| 14 (CH) | 133.3 |
| 15 (CH2) | 114.6 |
| 16 (CH3) | 20 |
| 17 (CH3) | 11 |
| 18 (CH) | 95.8 |
| 19 (CH) | 97.5 |
| 20 (CH3) | 25.3 |
| 2a (C) | 173.2 |
| 2b (CH2) | 36.4 |
| 2c (CH2) | 18.5 |
| 2d (CH3) | 13.9 |
| 7a (C) | 168.1 |
| 7b (CH) | 114 |
| 7c (CH) | 146 |
| 7d (C) | 126.2 |
| 7e (CH) | 116 |
| 7f (CH) | 130.2 |
| 7g (C) | 158.8 |
| 7h (CH) | 130.2 |
| 7i (CH) | 116 |
| 18a (C) | 170.5 |
| 18b (CH3) | 20.1 |
| 19a (C) | 169 |
| 19b (CH3) | 20.1 |
