![#3;QM-13;METHYL-(3S,11S)-DIHYDROXYTETRADECANOATE-11-O-[4-O-(2R,3R)-NILOYL]-BETA-D-QUINOVOPYRANOSYL-(1->2)-O-BETA-D-GLUCOPYRANOSYL-(1->3)-[O-[4-O-(2R,3R)-NILOYL](/api/spectrum/2ANsfi7rHQJ/structure.png?h=300&w=458 "#3;QM-13;METHYL-(3S,11S)-DIHYDROXYTETRADECANOATE-11-O-[4-O-(2R,3R)-NILOYL]-BETA-D-QUINOVOPYRANOSYL-(1->2)-O-BETA-D-GLUCOPYRANOSYL-(1->3)-[O-[4-O-(2R,3R)-NILOYL")
| SpectraBase Compound ID | BNmAIRd2HCR |
|---|---|
| InChI | InChI=1S/C77H134O40/c1-13-23-42(106-71-58(95)52(89)48(85)36(7)101-71)27-21-18-22-28-46(83)110-68-67(117-76-65(54(91)50(87)45(31-79)109-76)114-73-60(97)57(94)62(39(10)104-73)112-70(99)33(4)35(6)81)63(113-72-59(96)56(93)61(38(9)103-72)111-69(98)32(3)34(5)80)40(11)105-77(68)116-66-55(92)51(88)44(30-78)108-75(66)115-64-53(90)49(86)37(8)102-74(64)107-43(24-14-2)26-20-17-15-16-19-25-41(82)29-47(84)100-12/h32-45,48-68,71-82,85-97H,13-31H2,1-12H3/t32-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,48+,49-,50-,51+,52-,53-,54+,55-,56+,57-,58+,59+,60-,61+,62-,63-,64+,65-,66+,67+,68+,71-,72-,73+,74-,75-,76+,77-/m0/s1 |
| InChIKey | RJQDMICDOHUBNE-ODZQKXNZSA-N |
| Mol Weight | 1699.9 g/mol |
| Molecular Formula | C77H134O40 |
| Exact Mass | 1698.845139 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2ANsfi7rHQJ |
|---|---|
| Name | #3;QM-13;METHYL-(3S,11S)-DIHYDROXYTETRADECANOATE-11-O-[4-O-(2R,3R)-NILOYL]-BETA-D-QUINOVOPYRANOSYL-(1->2)-O-BETA-D-GLUCOPYRANOSYL-(1->3)-[O-[4-O-(2R,3R)-NILOYL |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C77H134O40 |
| InChI | InChI=1S/C77H134O40/c1-13-23-42(106-71-58(95)52(89)48(85)36(7)101-71)27-21-18-22-28-46(83)110-68-67(117-76-65(54(91)50(87)45(31-79)109-76)114-73-60(97)57(94)62(39(10)104-73)112-70(99)33(4)35(6)81)63(113-72-59(96)56(93)61(38(9)103-72)111-69(98)32(3)34(5)80)40(11)105-77(68)116-66-55(92)51(88)44(30-78)108-75(66)115-64-53(90)49(86)37(8)102-74(64)107-43(24-14-2)26-20-17-15-16-19-25-41(82)29-47(84)100-12/h32-45,48-68,71-82,85-97H,13-31H2,1-12H3/t32-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,48+,49-,50-,51+,52-,53-,54+,55-,56+,57-,58+,59+,60-,61+,62-,63-,64+,65-,66+,67+,68+,71-,72-,73+,74-,75-,76+,77-/m0/s1 |
| InChIKey | RJQDMICDOHUBNE-ODZQKXNZSA-N |
| Literature Reference Author | M.ONO,K.AKIYAMA,K.YAMAMOTO,T.MINENO,M.OKAWA,J.KINJO,H.MIYASH ITA,H.YOSHIMITSU |
| Literature Reference Citation | CHEM.PHARM.BULL.,62,830(2014) |
| Literature Reference DOI | 10.1248/cpb.c14-00277 |
| Molecular Weight | 1699.887 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWBT13928 |