![4'-o-Methylbutin-7-o-[(6''',1''')-3'''.11'''-dimethyl-7'''-(hydroxymethylene)dodecanyl]-.beta.-glucopyranoside](/api/spectrum/2B4ca84LxKb/structure.png?h=300&w=458 "4'-o-Methylbutin-7-o-[(6''',1''')-3'''.11'''-dimethyl-7'''-(hydroxymethylene)dodecanyl]-.beta.-glucopyranoside")
| SpectraBase Compound ID | 5g03W4U3NgH |
|---|---|
| InChI | InChI=1S/C37H52O12/c1-21(2)7-5-6-8-23(19-38)10-9-22(3)15-33(41)46-20-32-34(42)35(43)36(44)37(49-32)47-25-12-13-26-27(39)18-30(48-31(26)17-25)24-11-14-29(45-4)28(40)16-24/h11-14,16-17,21-23,30,32,34-38,40,42-44H,5-10,15,18-20H2,1-4H3/t22?,23?,30-,32-,34-,35+,36-,37-/m1/s1 |
| InChIKey | PNAHLDHFKFCWPI-AHWWUFFRSA-N |
| Mol Weight | 688.8 g/mol |
| Molecular Formula | C37H52O12 |
| Exact Mass | 688.345877 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2B4ca84LxKb |
|---|---|
| Name | 4'-o-Methylbutin-7-o-[(6''',1''')-3'''.11'''-dimethyl-7'''-(hydroxymethylene)dodecanyl]-.beta.-glucopyranoside |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 688.345877102 u |
| Formula | C37H52O12 |
| InChI | InChI=1S/C37H52O12/c1-21(2)7-5-6-8-23(19-38)10-9-22(3)15-33(41)46-20-32-34(42)35(43)36(44)37(49-32)47-25-12-13-26-27(39)18-30(48-31(26)17-25)24-11-14-29(45-4)28(40)16-24/h11-14,16-17,21-23,30,32,34-38,40,42-44H,5-10,15,18-20H2,1-4H3/t22?,23?,30-,32-,34-,35+,36-,37-/m1/s1 |
| InChIKey | PNAHLDHFKFCWPI-AHWWUFFRSA-N |
| SMILES | [C@]1([C@@]([C@]([C@](O)([C@](O1)(COC(=O)CC(CCC(CO)CCCCC(C)C)C)[H])[H])(O)[H])(O)[H])(OC=1C=C2O[C@@](C3=CC(O)=C(C=C3)OC)(CC(C2=CC1)=O)[H])[H] |