| SpectraBase Compound ID | GjhX8DrW2EV |
|---|---|
| InChI | InChI=1S/C64H104O29/c1-10-26(2)53(82)83-24-33-52(93-58-50(80)43(73)40(70)30(20-65)87-58)46(76)51(81)57(90-33)92-38-19-64(25-66)28(17-59(38,3)4)27-11-12-35-61(7)15-14-37(60(5,6)34(61)13-16-62(35,8)63(27,9)18-36(64)68)91-56-49(79)45(75)42(72)32(89-56)23-86-55-48(78)44(74)41(71)31(88-55)22-85-54-47(77)39(69)29(67)21-84-54/h10-11,28-52,54-58,65-81H,12-25H2,1-9H3/b26-10+/t28-,29+,30-,31+,32+,33+,34?,35?,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,54-,55+,56-,57-,58+,61-,62+,63+,64+/m0/s1 |
| InChIKey | VOTNOPSRCDTMJQ-ZNYYHZQFSA-N |
| Mol Weight | 1337.5 g/mol |
| Molecular Formula | C64H104O29 |
| Exact Mass | 1336.666327 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DdtLn9ejVWa |
|---|---|
| Name | SITAKISOSIDE_XII;3-BETA-D-XYLOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSIDO_21-O-(6-O-TIGLOYL)-[BETA-D |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C64H104O29 |
| InChI | InChI=1S/C64H104O29/c1-10-26(2)53(82)83-24-33-52(93-58-50(80)43(73)40(70)30(20-65)87-58)46(76)51(81)57(90-33)92-38-19-64(25-66)28(17-59(38,3)4)27-11-12-35-61(7)15-14-37(60(5,6)34(61)13-16-62(35,8)63(27,9)18-36(64)68)91-56-49(79)45(75)42(72)32(89-56)23-86-55-48(78)44(74)41(71)31(88-55)22-85-54-47(77)39(69)29(67)21-84-54/h10-11,28-52,54-58,65-81H,12-25H2,1-9H3/b26-10+/t28-,29+,30-,31+,32+,33+,34?,35?,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,54-,55+,56-,57-,58+,61-,62+,63+,64+/m0/s1 |
| InChIKey | VOTNOPSRCDTMJQ-ZNYYHZQFSA-N |
| Literature Reference Author | K.YOSHIKAWA,A.MIZUTANI,Y.KAN,S.ARIHARA |
| Literature Reference Citation | CHEM.PHARM.BULL.,45,62(1997) |
| Literature Reference DOI | 10.1248/cpb.45.62 |
| Molecular Weight | 1337.512 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMZ22122 |