| SpectraBase Compound ID | 2IP30BoiQO2 |
|---|---|
| InChI | InChI=1S/C72H120O35/c1-12-16-22-25-39-26-23-20-18-17-19-21-24-27-44(77)99-58-51(84)47(80)41(29-74)96-69(58)91-31-43-55(101-64(88)33(6)14-3)57(102-65(89)34(7)15-4)53(86)68(98-43)104-56-48(81)42(30-75)97-72(105-59-50(83)45(78)37(10)92-70(59)94-39)61(56)107-71-62(103-66(90)35(8)36(9)76)60(54(38(11)93-71)100-63(87)32(5)13-2)106-67-52(85)49(82)46(79)40(28-73)95-67/h13,33-43,45-62,67-76,78-86H,12,14-31H2,1-11H3/b32-13+/t33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,45-,46+,47-,48+,49-,50+,51+,52+,53+,54-,55+,56-,57+,58-,59-,60+,61+,62+,67-,68-,69-,70+,71-,72-/m0/s1 |
| InChIKey | DDRNPDCVKXGFRM-FVVXXRRDSA-N |
| Mol Weight | 1545.7 g/mol |
| Molecular Formula | C72H120O35 |
| Exact Mass | 1544.761016 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2kdS8teU5Sc |
|---|---|
| Name | #1;CALYSOLIN-XIV;11S-JALAPINOLIC-ACID-11-O-BETA-D-GLUCOPYRANOSYL-(1->3)-O-(2-O-2S,3S-NILOYL-4-O-TIGLOYL)-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUCOPYRANOSY |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H120O35 |
| InChI | InChI=1S/C72H120O35/c1-12-16-22-25-39-26-23-20-18-17-19-21-24-27-44(77)99-58-51(84)47(80)41(29-74)96-69(58)91-31-43-55(101-64(88)33(6)14-3)57(102-65(89)34(7)15-4)53(86)68(98-43)104-56-48(81)42(30-75)97-72(105-59-50(83)45(78)37(10)92-70(59)94-39)61(56)107-71-62(103-66(90)35(8)36(9)76)60(54(38(11)93-71)100-63(87)32(5)13-2)106-67-52(85)49(82)46(79)40(28-73)95-67/h13,33-43,45-62,67-76,78-86H,12,14-31H2,1-11H3/b32-13+/t33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,45-,46+,47-,48+,49-,50+,51+,52+,53+,54-,55+,56-,57+,58-,59-,60+,61+,62+,67-,68-,69-,70+,71-,72-/m0/s1 |
| InChIKey | DDRNPDCVKXGFRM-FVVXXRRDSA-N |
| Literature Reference Author | M.ONO,A.TAKIGAWA,H.MUTO,K.KABATA,M.OKAWA,J.KINJO,K.YOKOMIZO, H.YOSHIMITSU,T.NOHAR |
| Literature Reference Citation | CHEM.PHARM.BULL.,63,641(2015) |
| Literature Reference DOI | 10.1248/cpb.c15-00307 |
| Molecular Weight | 1545.724 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWPA10109 |