![SIMONIC_ACID_B_METHYLESTER;(11-S)-JALAPINOLIC_ACID-11-O-ALPHA-L-RHAMNOPYRANOSYL-(1->3)-O-[ALPHA-L-RHAMNOPYRANOSYL-(1->4)]-O-RHAMNOPYRANOSYL-(1->2)](/api/spectrum/DGTq3wYH5X1/structure.png?h=300&w=458 "SIMONIC_ACID_B_METHYLESTER;(11-S)-JALAPINOLIC_ACID-11-O-ALPHA-L-RHAMNOPYRANOSYL-(1->3)-O-[ALPHA-L-RHAMNOPYRANOSYL-(1->4)]-O-RHAMNOPYRANOSYL-(1->2)")
| SpectraBase Compound ID | 2hx3geZK3F4 |
|---|---|
| InChI | InChI=1S/C69H106O34/c1-19-20-26-29-48(30-27-24-22-21-23-25-28-31-49(81)82-18)99-65-64(57(93-42(12)75)52(32(2)83-65)90-39(9)72)103-69-62(97-46(16)79)58(94-43(13)76)53(35(5)87-69)100-67-63(98-47(17)80)59(102-68-61(96-45(15)78)56(92-41(11)74)51(34(4)85-68)89-38(8)71)54(36(6)86-67)101-66-60(95-44(14)77)55(91-40(10)73)50(33(3)84-66)88-37(7)70/h32-36,48,50-69H,19-31H2,1-18H3/t32-,33+,34-,35+,36+,48-,50+,51-,52+,53+,54+,55-,56+,57+,58-,59-,60-,61+,62-,63-,64-,65+,66+,67+,68-,69+/m0/s1 |
| InChIKey | DQGIDIQMRRLYPS-FRBXNHMNSA-N |
| Mol Weight | 1479.6 g/mol |
| Molecular Formula | C69H106O34 |
| Exact Mass | 1478.65655 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DGTq3wYH5X1 |
|---|---|
| Name | SIMONIC_ACID_B_METHYLESTER;(11-S)-JALAPINOLIC_ACID-11-O-ALPHA-L-RHAMNOPYRANOSYL-(1->3)-O-[ALPHA-L-RHAMNOPYRANOSYL-(1->4)]-O-RHAMNOPYRANOSYL-(1->2) |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C69H106O34 |
| InChI | InChI=1S/C69H106O34/c1-19-20-26-29-48(30-27-24-22-21-23-25-28-31-49(81)82-18)99-65-64(57(93-42(12)75)52(32(2)83-65)90-39(9)72)103-69-62(97-46(16)79)58(94-43(13)76)53(35(5)87-69)100-67-63(98-47(17)80)59(102-68-61(96-45(15)78)56(92-41(11)74)51(34(4)85-68)89-38(8)71)54(36(6)86-67)101-66-60(95-44(14)77)55(91-40(10)73)50(33(3)84-66)88-37(7)70/h32-36,48,50-69H,19-31H2,1-18H3/t32-,33+,34-,35+,36+,48-,50+,51-,52+,53+,54+,55-,56+,57+,58-,59-,60-,61+,62-,63-,64-,65+,66+,67+,68-,69+/m0/s1 |
| InChIKey | DQGIDIQMRRLYPS-FRBXNHMNSA-N |
| Literature Reference Author | L.CHERIGO,R.PEREDA-MIRANDA |
| Literature Reference Citation | J.NAT.PROD.,69,595(2006) |
| Literature Reference DOI | 10.1021/np0504457 |
| Molecular Weight | 1479.580 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMZ18212 |