| SpectraBase Compound ID | 4F0TKrGujU8 |
|---|---|
| InChI | InChI=1S/C57H94O28S.Na/c1-20(2)21(3)44-49(80-44)57(9,70)33-11-10-27-26-17-31(29-16-25(85-86(71,72)73)12-14-55(29,7)28(26)13-15-56(27,33)8)78-52-43(69)46(37(63)32(18-58)79-52)82-54-48(84-51-41(67)39(65)35(61)23(5)76-51)42(68)45(24(6)77-54)81-53-47(36(62)30(59)19-74-53)83-50-40(66)38(64)34(60)22(4)75-50;/h13,20-27,29-54,58-70H,10-12,14-19H2,1-9H3,(H,71,72,73);/q;+1/p-1/t21-,22+,23+,24+,25+,26?,27?,29?,30-,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47+,48+,49-,50-,51-,52+,53-,54-,55-,56+,57?;/m1./s1 |
| InChIKey | RQOPNKOMIIJJIG-VSQJMXSLSA-M |
| Mol Weight | 1281.4 g/mol |
| Molecular Formula | C57H93NaO28S |
| Exact Mass | 1280.547178 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CMq0PJmbr3u |
|---|---|
| Name | NOVAEGUINOSIDE_II;SODIUM_(20-R,22-R,23-S,24-S)-6-ALPHA-O-{BETA-D-FUCOPYRANOSYL-(1->2)-ALPHA-L-ARABINOPYRANOSYL-(1->4)-[BETA-D-QUINOVOPYRANOSYL-(1-> |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C57H93NaO28S |
| InChI | InChI=1S/C57H94O28S.Na/c1-20(2)21(3)44-49(80-44)57(9,70)33-11-10-27-26-17-31(29-16-25(85-86(71,72)73)12-14-55(29,7)28(26)13-15-56(27,33)8)78-52-43(69)46(37(63)32(18-58)79-52)82-54-48(84-51-41(67)39(65)35(61)23(5)76-51)42(68)45(24(6)77-54)81-53-47(36(62)30(59)19-74-53)83-50-40(66)38(64)34(60)22(4)75-50;/h13,20-27,29-54,58-70H,10-12,14-19H2,1-9H3,(H,71,72,73);/q;+1/p-1/t21-,22+,23+,24+,25+,26?,27?,29?,30-,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47+,48+,49-,50-,51-,52+,53-,54-,55-,56+,57?;/m1./s1 |
| InChIKey | RQOPNKOMIIJJIG-VSQJMXSLSA-M |
| Literature Reference Author | H.F.TANG,Y.H.YI,L.LI,P.SUN,S.Q.ZHANG,Y.P.ZHAO |
| Literature Reference Citation | J.NAT.PROD.,68,337(2005) |
| Literature Reference DOI | 10.1021/np0401617 |
| Molecular Weight | 1281.398 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMZ7673 |