Spektraris NMR
Baccatin VI
Common Name: Baccatin VI
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37+/m0/s1
InChIKey: InChIKey=UJFKTEIDORFVQS-SKNQRQHZSA-N
Formula: C37H46O14
Molecular Weight: 714.754172
Exact Mass: 714.288756
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zhang, H.J., Mu, Q., Xiang, W., Yao, P., Sun, H.D., Takeda, Y. Phytochemistry (1997) 44, 911-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Taxanes; 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) | 78.8 |
| 2 (CH) | 73.2 |
| 3 (CH) | 47.2 |
| 4 (C) | 81.4 |
| 5 (CH) | 83.8 |
| 6 (CH2) | 34.5 |
| 7 (CH) | 69.6 |
| 8 (C) | 45.7 |
| 9 (CH) | 74.9 |
| 10 (CH) | 70.3 |
| 11 (C) | 133.5 |
| 12 (C) | 141.2 |
| 13 (CH) | 71.7 |
| 14 (CH2) | 35 |
| 15 (C) | 42.7 |
| 16 (CH3) | 28.2 |
| 17 (CH3) | 22.2 |
| 18 (CH3) | 15 |
| 19 (CH3) | 12.7 |
| 20 (CH2) | 76.3 |
| 2a (C) | 166.8 |
| 2b (C) | 129.2 |
| 2c (CH) | 130.1 |
| 2d (CH) | 128.6 |
| 2e (CH) | 133.7 |
| 2f (CH) | 128.6 |
| 2g (CH) | 130.1 |
| 4a (C) | 170.4 |
| 4b (CH3) | 22.7 |
| 7a (C) | 170.2 |
| 7b (CH3) | 21.4 |
| 9a (C) | 169.9 |
| 9b (CH3) | 21.2 |
| 10a (C) | 169.1 |
| 10b (CH3) | 20.9 |
| 13a (C) | 168.9 |
| 13b (CH3) | 20.8 |
