Spektraris NMR
TR-saponin A methyl ester
Common Name: TR-saponin A methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H80O20/c1-13-24(3)42(62)72-40-41(73-43(63)25(4)14-2)53(23-54)27(21-48(40,5)6)26-15-16-29-49(7)19-18-31(51(9,47(65)67-12)30(49)17-20-50(29,8)52(26,10)38(60)39(53)61)69-46-35(59)36(34(58)37(71-46)44(64)66-11)70-45-33(57)32(56)28(55)22-68-45/h13-15,27-41,45-46,54-61H,16-23H2,1-12H3/b24-13-,25-14-/t27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39+,40-,41-,45-,46+,49+,50+,51-,52-,53-/m0/s1
InChIKey: InChIKey=QCMIZNQBGXTSJB-FAHXWNCJSA-N
Formula: C53H80O20
Molecular Weight: 1037.192361
Exact Mass: 1036.524295
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Lu, Y., Umeda, T., Yagi, A., Sakata, K., Chaudhuri, T., Ganguly, D.K., Sarma, S. Phytochemistry (2000) 53, 841-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 36.5 |
| 2 (CH2) | 26.1 |
| 3 (CH) | 86.2 |
| 4 (C) | 53.8 |
| 5 (CH) | 52.3 |
| 6 (CH2) | 21.6 |
| 7 (CH2) | 39.4 |
| 8 (C) | 42 |
| 9 (CH) | 47.7 |
| 10 (C) | 37.1 |
| 11 (CH2) | 24.3 |
| 12 (CH) | 126 |
| 13 (C) | 143.5 |
| 14 (C) | 47.9 |
| 15 (CH) | 67.6 |
| 16 (CH) | 72.5 |
| 17 (C) | 48.3 |
| 18 (CH) | 41 |
| 19 (CH2) | 47.2 |
| 20 (C) | 36.3 |
| 21 (CH) | 79.2 |
| 22 (CH) | 78.4 |
| 23 (C) | 177.9 |
| 24 (CH3) | 12.1 |
| 25 (CH3) | 17.5 |
| 26 (CH3) | 15.8 |
| 27 (CH3) | 20.8 |
| 28 (CH2) | 63.4 |
| 29 (CH3) | 29.6 |
| 30 (CH3) | 20.1 |
| 1' (CH) | 105.4 |
| 2' (CH) | 73.8 |
| 3' (CH) | 86.9 |
| 4' (CH) | 71.2 |
| 5' (CH) | 76 |
| 6' (C) | 169.7 |
| 1'' (CH) | 105.4 |
| 2'' (CH) | 73.6 |
| 3'' (CH) | 73.2 |
| 4'' (CH) | 69 |
| 5'' (CH2) | 67 |
| 21a (C) | 167.5 |
| 21b (C) | 128.9 |
| 21c (CH) | 138.6 |
| 21d (CH3) | 20.9 |
| 21ab (CH3) | 16.5 |
| 22a (C) | 168.7 |
| 22b (C) | 129.1 |
| 22c (CH) | 137.6 |
| 22d (CH3) | 21.1 |
| 22ab (CH3) | 15.8 |
| 23a (CH3) | 52.3 |
| 6'a (CH3) | 52.3 |
