![UDCA-[G#1]-CO2CH2C6H5](/api/spectrum/G5N4hz3PEPP/structure.png?h=300&w=458 "UDCA-[G#1]-CO2CH2C6H5")
| SpectraBase Compound ID | EjwGvuJX0pa |
|---|---|
| InChI | InChI=1S/C68H100O14/c1-40(51-19-21-53-61-55(27-31-67(51,53)10)65(8)29-25-49(79-42(3)69)33-47(65)35-57(61)81-44(5)71)17-23-59(73)77-38-64(7,63(75)76-37-46-15-13-12-14-16-46)39-78-60(74)24-18-41(2)52-20-22-54-62-56(28-32-68(52,54)11)66(9)30-26-50(80-43(4)70)34-48(66)36-58(62)82-45(6)72/h12-16,40-41,47-58,61-62H,17-39H2,1-11H3/t40-,41-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,61?,62?,64?,65+,66+,67-,68-/m1/s1 |
| InChIKey | NRMRCJWQAMXJTC-WHJNTKAKSA-N |
| Mol Weight | 1141.5 g/mol |
| Molecular Formula | C68H100O14 |
| Exact Mass | 1140.711308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G5N4hz3PEPP |
|---|---|
| Name | UDCA-[G#1]-CO2CH2C6H5 |
| Compound Number | 6B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C68H100O14 |
| InChI | InChI=1S/C68H100O14/c1-40(51-19-21-53-61-55(27-31-67(51,53)10)65(8)29-25-49(79-42(3)69)33-47(65)35-57(61)81-44(5)71)17-23-59(73)77-38-64(7,63(75)76-37-46-15-13-12-14-16-46)39-78-60(74)24-18-41(2)52-20-22-54-62-56(28-32-68(52,54)11)66(9)30-26-50(80-43(4)70)34-48(66)36-58(62)82-45(6)72/h12-16,40-41,47-58,61-62H,17-39H2,1-11H3/t40-,41-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,61?,62?,64?,65+,66+,67-,68-/m1/s1 |
| InChIKey | NRMRCJWQAMXJTC-WHJNTKAKSA-N |
| Literature Reference Author | J.ROPPONEN,J.TAMMINEN,M.LAHTINEN,J.LINNANTO,K.RISSANEN,E.KOL EHMAINEN |
| Literature Reference Citation | EUR.J.ORG.CHEM.,73(2005) |
| Molecular Weight | 1141.534 g/mol |
| Sample ID | 42204 |
| Solvent | CDCl3 |