| SpectraBase Compound ID | Div5dk3lZ2J |
|---|---|
| InChI | InChI=1S/C87H112O47/c1-21-52-55(59(79(104)107-18)31-116-82(52)132-85-76(125-48(15)98)73(122-45(12)95)70(119-42(9)92)63(129-85)34-111-39(6)89)25-66(101)114-29-51(28-110-38(5)88)69-58(30-115-67(102)26-56-53(22-2)83(117-32-60(56)80(105)108-19)133-86-77(126-49(16)99)74(123-46(13)96)71(120-43(10)93)64(130-86)35-112-40(7)90)37(4)24-62(69)128-68(103)27-57-54(23-3)84(118-33-61(57)81(106)109-20)134-87-78(127-50(17)100)75(124-47(14)97)72(121-44(11)94)65(131-87)36-113-41(8)91/h21-23,31-33,37,51,55-58,62-65,69-78,82-87H,24-30,34-36H2,1-20H3/b52-21-,53-22-,54-23-/t37-,51?,55-,56-,57-,58+,62-,63-,64-,65-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,82-,83-,84-,85+,86+,87+/m0/s1 |
| InChIKey | HYKFQKYNYYNDPO-UZTHFHMFSA-N |
| Mol Weight | 1909.8 g/mol |
| Molecular Formula | C87H112O47 |
| Exact Mass | 1908.637391 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2Y40C8HLT2 |
|---|---|
| Name | CRAIGOSIDE-A-TREDECA-ACETATE |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C87H112O47 |
| InChI | InChI=1S/C87H112O47/c1-21-52-55(59(79(104)107-18)31-116-82(52)132-85-76(125-48(15)98)73(122-45(12)95)70(119-42(9)92)63(129-85)34-111-39(6)89)25-66(101)114-29-51(28-110-38(5)88)69-58(30-115-67(102)26-56-53(22-2)83(117-32-60(56)80(105)108-19)133-86-77(126-49(16)99)74(123-46(13)96)71(120-43(10)93)64(130-86)35-112-40(7)90)37(4)24-62(69)128-68(103)27-57-54(23-3)84(118-33-61(57)81(106)109-20)134-87-78(127-50(17)100)75(124-47(14)97)72(121-44(11)94)65(131-87)36-113-41(8)91/h21-23,31-33,37,51,55-58,62-65,69-78,82-87H,24-30,34-36H2,1-20H3/b52-21-,53-22-,54-23-/t37-,51?,55-,56-,57-,58+,62-,63-,64-,65-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,82-,83-,84-,85+,86+,87+/m0/s1 |
| InChIKey | HYKFQKYNYYNDPO-UZTHFHMFSA-N |
| Literature Reference Author | F.R.GALLO,G.PALAZZINO,E.FEDERICI,R.IURILLI,F.D.MONACHE,K.CHI FUNDERA,C.GALEFFI |
| Literature Reference Citation | PHYTOCHEM.,67,504(2006) |
| Literature Reference DOI | 10.1016/j.phytochem.2005.11.007 |
| Molecular Weight | 1909.818 g/mol |
| Sample ID | 66102 |
| Solvent | Unknown |