| SpectraBase Compound ID | ATtFluTOnYY |
|---|---|
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(58)67-38-34(54)30(50)25(63-41(38)60)17-61-42-35(55)31(51)27(47)23(15-45)64-42)9-5-6-10-20(2)12-8-14-22(4)40(59)68-44-37(57)33(53)29(49)26(66-44)18-62-43-36(56)32(52)28(48)24(16-46)65-43/h5-14,23-38,41-57,60H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,41-,42-,43+,44-/m1/s1 |
| InChIKey | HOLJSRQPRRKWDJ-VSLJNXSVSA-N |
| Mol Weight | 977.0 g/mol |
| Molecular Formula | C44H64O24 |
| Exact Mass | 976.378753 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HTWeC580F8S |
|---|---|
| Name | NEOCROCIN;ALL-TRANS-CROCETIN-BETA-D-GENTIOBIOSYL-BETA-D-GLUCOPYRANOSYL-(1->6)-D-2-DEOXY-GLUCOPYRANOS-2-YLESTER;ALPHA-ISOMER |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C44H64O24 |
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(58)67-38-34(54)30(50)25(63-41(38)60)17-61-42-35(55)31(51)27(47)23(15-45)64-42)9-5-6-10-20(2)12-8-14-22(4)40(59)68-44-37(57)33(53)29(49)26(66-44)18-62-43-36(56)32(52)28(48)24(16-46)65-43/h5-14,23-38,41-57,60H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,41-,42-,43+,44-/m1/s1 |
| InChIKey | HOLJSRQPRRKWDJ-VSLJNXSVSA-N |
| Literature Reference Author | Y.UEKUSA,N.SUGIMOTO,K.SATO,Y.S.YUN,A.KUNUGI,T.YAMAZAKI,K.I.T ANAMOTO |
| Literature Reference Citation | CHEM.PHARM.BULL.,55,1643(2007) |
| Literature Reference DOI | 10.1248/cpb.55.1643 |
| Molecular Weight | 976.978 g/mol |
| Sample ID | 56236 |
| Solvent | DMSO-D6:D2O=9:1 |