Spektraris NMR
(1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate 5-[(S)-3-(methylamino)-3-phenylpropanoate]
![(1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate 5-[(S)-3-(methylamino)-3-phenylpropanoate]](/nmr/static/nmr/svg/13078.svg)
Common Name: (1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate 5-[(S)-3-(methylamino)-3-phenylpropanoate]
Synonyms: (1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate 5-[(S)-3-(methylamino)-3-phenylpropanoate]
CAS Registry Number:
InChI: InChI=1S/C43H53NO11/c1-24-31-22-43(41(6,7)50)23-34(51-26(3)45)25(2)37(43)38(55-40(49)30-18-14-11-15-19-30)39(53-28(5)47)42(31,8)35(52-27(4)46)21-33(24)54-36(48)20-32(44-9)29-16-12-10-13-17-29/h10-19,31-35,38-39,44,50H,1,20-23H2,2-9H3/t31-,32+,33+,34+,35+,38-,39+,42+,43+/m1/s1
InChIKey: InChIKey=CMACUXVMRMVDJW-DXSJGTMGSA-N
Formula: C43H53N1O11
Molecular Weight: 759.882701
Exact Mass: 759.361862
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chu, A., Furlan, M., Davin, L.B., Zajicek, J., Towers, G.H.N., Soucybreau, C.M., Rettig, S.J., Croteau, R., Lewis, N.G. Phytochemistry (1994) 36, 975-85
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abeo-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) | 62.9 |
| 2 (CH2) | 29 |
| 3 (CH) | 39 |
| 4 (C) | 145.1 |
| 5 (CH) | 74.1 |
| 6 (CH2) | 33.7 |
| 7 (CH) | 69.5 |
| 8 (C) | 44.6 |
| 9 (CH) | 76.8 |
| 10 (CH) | 69.7 |
| 11 (C) | 136.2 |
| 12 (C) | 147.4 |
| 13 (CH) | 79 |
| 14 (CH2) | 43.9 |
| 15 (C) | 75.5 |
| 16 (CH3) | 26.9 |
| 17 (CH3) | 24.7 |
| 18 (CH3) | 11.8 |
| 19 (CH3) | 12.9 |
| 20 (CH2) | 114.2 |
| 5a (C) | 170.6 |
| 5b (CH2) | 42.9 |
| 5c (CH) | 61.6 |
| 5d (C) | 142 |
| 5e (CH) | 127.5 |
| 5f (CH) | 126.9 |
| 5g (CH) | 129.6 |
| 5h (CH) | 126.9 |
| 5i (CH) | 127.5 |
| 5ca (CH3) | 34.2 |
| 7a (C) | 169.8 |
| 7b (CH3) | 21.3 |
| 9a (C) | 170.7 |
| 9b (CH3) | 20.5 |
| 10a (C) | 164 |
| 10b (C) | 129 |
| 10c (CH) | 129.4 |
| 10d (CH) | 128.7 |
| 10e (CH) | 133.3 |
| 10f (CH) | 128.7 |
| 10g (CH) | 129.4 |
| 13a (C) | 169.7 |
| 13b (CH3) | 20.6 |
