| SpectraBase Compound ID | 5GUXWPXvP1P |
|---|---|
| InChI | InChI=1S/C98H157NO41/c1-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-42-44-46-48-50-52-76(123-61(6)103)94(116)99-74(81(124-62(7)104)75(122-60(5)102)51-49-47-45-43-41-32-30-28-26-24-22-20-2)53-119-95-90(133-71(16)113)86(129-67(12)109)84(127-65(10)107)79(137-95)56-120-96-91(134-72(17)114)87(130-68(13)110)85(128-66(11)108)80(138-96)57-121-97-92(88(131-69(14)111)82(125-63(8)105)77(136-97)54-117-58(3)100)140-98-93(135-73(18)115)89(132-70(15)112)83(126-64(9)106)78(139-98)55-118-59(4)101/h74-93,95-98H,19-57H2,1-18H3,(H,99,116)/t74-,75+,76+,77-,78+,79+,80-,81-,82-,83+,84+,85-,86-,87+,88+,89-,90+,91-,92-,93+,95+,96-,97-,98-/m0/s1 |
| InChIKey | LEAHNPZMSHSYBH-PDUGWVTGSA-N |
| Mol Weight | 2005.3 g/mol |
| Molecular Formula | C98H157NO41 |
| Exact Mass | 2004.023103 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2FpYVFew7Tr |
|---|---|
| Name | NEUROSPORASIDE_PERACETATE |
| Compound Number | 1B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C98H157NO41 |
| InChI | InChI=1S/C98H157NO41/c1-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-42-44-46-48-50-52-76(123-61(6)103)94(116)99-74(81(124-62(7)104)75(122-60(5)102)51-49-47-45-43-41-32-30-28-26-24-22-20-2)53-119-95-90(133-71(16)113)86(129-67(12)109)84(127-65(10)107)79(137-95)56-120-96-91(134-72(17)114)87(130-68(13)110)85(128-66(11)108)80(138-96)57-121-97-92(88(131-69(14)111)82(125-63(8)105)77(136-97)54-117-58(3)100)140-98-93(135-73(18)115)89(132-70(15)112)83(126-64(9)106)78(139-98)55-118-59(4)101/h74-93,95-98H,19-57H2,1-18H3,(H,99,116)/t74-,75+,76+,77-,78+,79+,80-,81-,82-,83+,84+,85-,86-,87+,88+,89-,90+,91-,92-,93+,95+,96-,97-,98-/m0/s1 |
| InChIKey | LEAHNPZMSHSYBH-PDUGWVTGSA-N |
| Literature Reference Author | V.COSTANTINO,A.MANGONI,R.TETA,G.KRA-OZ,O.YARDEN |
| Literature Reference Citation | J.NAT.PROD.,74,554(2011) |
| Literature Reference DOI | 10.1021/np1009493 |
| Molecular Weight | 2005.307 g/mol |
| Sample ID | 37365 |
| Solvent | CDCl3 |