Spektraris NMR
1-Deoxypaclitaxel
Common Name: 1-Deoxypaclitaxel
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H51NO13/c1-25-32(59-44(56)37(52)36(28-16-10-7-11-17-28)48-42(54)29-18-12-8-13-19-29)22-31-38(60-43(55)30-20-14-9-15-21-30)40-46(6,33(51)23-34-47(40,24-57-34)61-27(3)50)41(53)39(58-26(2)49)35(25)45(31,4)5/h7-21,31-34,36-40,51-52H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,34+,36-,37+,38+,39+,40-,46+,47-/m0/s1
InChIKey: InChIKey=NMFSXFNXTSCWAD-IKOAQKMTSA-N
Formula: C47H51N1O13
Molecular Weight: 837.908573
Exact Mass: 837.336041
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shi, Q.W., Zhao, Y.M., Si, X.T., Li, Z.P., Yamada, T., Kiyota, H. J Nat Prod (2006) 69, 280-3
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 (CH) | 45.4 |
| 2 (CH) | 72.1 |
| 3 (CH) | 43.3 |
| 4 (C) | 81.1 |
| 5 (CH) | 84.2 |
| 6 (CH2) | 35.6 |
| 7 (CH) | 72 |
| 8 (C) | 58.9 |
| 9 (C) | 204 |
| 10 (CH) | 75.6 |
| 11 (C) | 132.9 |
| 12 (C) | 140.2 |
| 13 (CH) | 72.1 |
| 14 (CH2) | 26.6 |
| 15 (C) | 38.3 |
| 16 (CH3) | 30.2 |
| 17 (CH3) | 26 |
| 18 (CH3) | 14.8 |
| 19 (CH3) | 9.5 |
| 20 (CH2) | 76.6 |
| 1' (C) | 165 |
| 3' (CH) | 129.8 |
| 4' (CH) | 128.5 |
| 5' (CH) | 133.5 |
| 6' (CH) | 128.5 |
| 7' (CH) | 129.8 |
| 2'' (CH) | 73 |
| 3'' (CH) | 54.7 |
| 5'' (CH) | 128.5 |
| 6'' (CH) | 126.9 |
| 8'' (CH) | 126.9 |
| 9'' (CH) | 128.5 |
| 4a (C) | 170.1 |
| 4b (CH3) | 22.5 |
| 10a (C) | 171.2 |
| 10b (CH3) | 20.8 |
| 3''a (C) | 166.9 |
| 3''c (CH) | 126.9 |
| 3''d (CH) | 128.8 |
| 3''e (CH) | 131.7 |
| 3''f (CH) | 128.8 |
| 3''g (CH) | 126.9 |
