| SpectraBase Compound ID | DSanWhIJeVO |
|---|---|
| InChI | InChI=1S/C72H92O38/c1-33(25-21-27-35(3)67(87)109-66-62(100-46(14)82)58(96-42(10)78)53(107-71(66)104-50(18)86)31-91-69-63(101-47(15)83)59(97-43(11)79)55(93-39(7)75)51(105-69)29-89-37(5)73)23-19-20-24-34(2)26-22-28-36(4)68(88)110-72-65(103-49(17)85)61(99-45(13)81)57(95-41(9)77)54(108-72)32-92-70-64(102-48(16)84)60(98-44(12)80)56(94-40(8)76)52(106-70)30-90-38(6)74/h19-28,51-66,69-72H,29-32H2,1-18H3/b20-19+,25-21+,26-22+,33-23+,34-24+,35-27+,36-28+/t51-,52-,53+,54+,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,69-,70-,71-,72-/m0/s1 |
| InChIKey | LLEYPQPEGHEISN-ICKHQGPHSA-N |
| Mol Weight | 1565.5 g/mol |
| Molecular Formula | C72H92O38 |
| Exact Mass | 1564.526658 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fs6iZ4BNxuL |
|---|---|
| Name | PERACETYLATED-NEOCROCIN-A;ALPHA-ISOMER |
| Compound Number | 2A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H92O38 |
| InChI | InChI=1S/C72H92O38/c1-33(25-21-27-35(3)67(87)109-66-62(100-46(14)82)58(96-42(10)78)53(107-71(66)104-50(18)86)31-91-69-63(101-47(15)83)59(97-43(11)79)55(93-39(7)75)51(105-69)29-89-37(5)73)23-19-20-24-34(2)26-22-28-36(4)68(88)110-72-65(103-49(17)85)61(99-45(13)81)57(95-41(9)77)54(108-72)32-92-70-64(102-48(16)84)60(98-44(12)80)56(94-40(8)76)52(106-70)30-90-38(6)74/h19-28,51-66,69-72H,29-32H2,1-18H3/b20-19+,25-21+,26-22+,33-23+,34-24+,35-27+,36-28+/t51-,52-,53+,54+,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,69-,70-,71-,72-/m0/s1 |
| InChIKey | LLEYPQPEGHEISN-ICKHQGPHSA-N |
| Literature Reference Author | Y.UEKUSA,N.SUGIMOTO,K.SATO,Y.S.YUN,A.KUNUGI,T.YAMAZAKI,K.I.T ANAMOTO |
| Literature Reference Citation | CHEM.PHARM.BULL.,55,1643(2007) |
| Literature Reference DOI | 10.1248/cpb.55.1643 |
| Molecular Weight | 1565.500 g/mol |
| Sample ID | 56239 |
| Solvent | CDCl3 |