Spektraris NMR
Scutebarbatine B
Common Name: Scutebarbatine B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
InChIKey: InChIKey=QSKVSBUCFQUTSW-IWSWVWQKSA-N
Formula: C33H35N1O7
Molecular Weight: 557.634789
Exact Mass: 557.241352
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Dai, S.J., Tao, J.Y., Liu, K., Jiang, Y.T., Shen, L. Phytochemistry (2006) 67, 1326-30
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) | 19.2 |
| 2 (CH2) | 26.1 |
| 3 (CH) | 123.3 |
| 4 (C) | 140.7 |
| 5 (C) | 43.4 |
| 6 (CH) | 76.3 |
| 7 (CH) | 75.8 |
| 8 (C) | 77.1 |
| 9 (C) | 48.3 |
| 10 (CH) | 42.8 |
| 11 (CH) | 146.6 |
| 12 (CH) | 121.9 |
| 13 (C) | 162 |
| 14 (CH) | 115 |
| 15 (C) | 173.9 |
| 16 (CH2) | 70.6 |
| 17 (CH3) | 22.5 |
| 18 (CH3) | 20.1 |
| 19 (CH3) | 17.3 |
| 20 (CH3) | 15.4 |
| 1' (C) | 164.5 |
| 2' (C) | 125.2 |
| 3' (CH) | 150.3 |
| 5' (CH) | 152.9 |
| 6' (CH) | 123.2 |
| 7' (CH) | 137 |
| 1'' (C) | 165.5 |
| 2'' (C) | 128.6 |
| 3'' (CH) | 129.6 |
| 4'' (CH) | 128.3 |
| 5'' (CH) | 133.4 |
| 6'' (CH) | 128.3 |
| 7'' (CH) | 129.6 |
