| SpectraBase Compound ID | K3YUV4GcvZP |
|---|---|
| InChI | InChI=1S/C72H116O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(76)98-58-51(83)46(78)40(29-73)94-70(58)103-56-48(80)41(30-74)95-72(104-59-50(82)45(77)37(10)91-69(59)93-39)61(56)106-71-62(101-66(89)36(9)16-5)60(54(38(11)92-71)99-64(87)34(7)14-3)105-68-53(85)57(100-65(88)35(8)15-4)55(42(31-75)96-68)102-67-52(84)49(81)47(79)43(97-67)32-90-63(86)33(6)13-2/h13-15,36-43,45-62,67-75,77-85H,12,16-32H2,1-11H3/b33-13+,34-14+,35-15+/t36-,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 | FQYBITPJNQWWCF-GJCXUUHFSA-N |
| Mol Weight | 1525.7 g/mol |
| Molecular Formula | C72H116O34 |
| Exact Mass | 1524.734801 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5dCqEoU4RKw |
|---|---|
| Name | #4;CALYSOLIN-XIII;11S-JALAPINOLIC-ACID-11-O-(6-O-TIGLOYL)-BETA-D-GLUCOPYRANOSYL-(1->4)-O-(3-O-TIGLOYL)-BETA-D-GLUCOPYRANOSYL-(1->3)-O-[2-O-(2S)-METHYLBUTYRYL,4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H116O34 |
| InChI | InChI=1S/C72H116O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(76)98-58-51(83)46(78)40(29-73)94-70(58)103-56-48(80)41(30-74)95-72(104-59-50(82)45(77)37(10)91-69(59)93-39)61(56)106-71-62(101-66(89)36(9)16-5)60(54(38(11)92-71)99-64(87)34(7)14-3)105-68-53(85)57(100-65(88)35(8)15-4)55(42(31-75)96-68)102-67-52(84)49(81)47(79)43(97-67)32-90-63(86)33(6)13-2/h13-15,36-43,45-62,67-75,77-85H,12,16-32H2,1-11H3/b33-13+,34-14+,35-15+/t36-,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 | FQYBITPJNQWWCF-GJCXUUHFSA-N |
| Literature Reference Author | M.ONO,G.KAWAKAMI,A.TAKIGAWA,K.KABATA,M.OKAWA,J.KINJO,K.YOKOM IZO,H.YOSHIMITSU |
| Literature Reference Citation | CHEM.PHARM.BULL.,62,839(2014) |
| Literature Reference DOI | 10.1248/cpb.c14-00356 |
| Molecular Weight | 1525.693 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWBT13933 |