TR-saponinB methyl ester

TR-saponinB methyl ester

Common Name: TR-saponinB methyl ester

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C53H82O20/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/h13,15,25,27-41,45-46,54-61H,14,16-23H2,1-12H3/b24-13-/t25?,27-,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=ZMCOBFSOEBDBKJ-IITVVFKISA-N

Formula: C53H82O20

Molecular Weight: 1039.208243

Exact Mass: 1038.539945

NMR Solvent: CD3OD

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) 36.9
2 (CH2) 26.4
3 (CH) 87.2
4 (C) 54.4
5 (CH) 52.7
6 (CH2) 22.1
7 (CH2) 39.9
8 (C) 42.5
9 (CH) 48.3
10 (C) 37.5
11 (CH2) 24.7
12 (CH) 126.7
13 (C) 143.6
14 (C) 48.4
15 (CH) 68.4
16 (CH) 74
17 (C) 49.2
18 (CH) 41.5
19 (CH2) 47.5
20 (C) 36.7
21 (CH) 79.6
22 (CH) 73.8
23 (C) 179.7
24 (CH3) 12.2
25 (CH3) 17.7
26 (CH3) 16.6
27 (CH3) 21
28 (CH2) 62.7
29 (CH3) 29.6
30 (CH3) 20.2
1' (CH) 105.9
2' (CH) 74.2
3' (CH) 85.8
4' (CH) 71.6
5' (CH) 76.3
6' (C) 171.1
1'' (CH) 105.5
2'' (CH) 72.9
3'' (CH) 74.1
4'' (CH) 69.6
5'' (CH2) 67.3
21a (C) 169.1
21b (C) 129.1
21c (CH) 140.6
21d (CH3) 21
21ab (CH3) 16.2
22a (C) 178.5
22b (CH) 42.7
22c (CH2) 27.8
22d (CH3) 17
22ab (CH3) 12.2
23a (CH3) 52.9
6'a (CH3) 53