| SpectraBase Compound ID | 6tJT89C0g3g |
|---|---|
| InChI | InChI=1S/C63H113N7O42S3/c1-99-52-45(92)38(85)31(78)23(106-52)9-67-59(113)64-6-4-2-3-5-30(77)68-22(7-65-60(114)69-62(16-100-53-46(93)39(86)32(79)24(10-71)107-53,17-101-54-47(94)40(87)33(80)25(11-72)108-54)18-102-55-48(95)41(88)34(81)26(12-73)109-55)8-66-61(115)70-63(19-103-56-49(96)42(89)35(82)27(13-74)110-56,20-104-57-50(97)43(90)36(83)28(14-75)111-57)21-105-58-51(98)44(91)37(84)29(15-76)112-58/h22-29,31-58,71-76,78-98H,2-21H2,1H3,(H,68,77)(H2,64,67,113)(H2,65,69,114)(H2,66,70,115)/t22?,23-,24-,25-,26-,27+,28+,29+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,53+,54+,55+,56-,57-,58-/m1/s1 |
| InChIKey | OPFNGYNGUMXONZ-RRLFODGXSA-N |
| Mol Weight | 1736.8 g/mol |
| Molecular Formula | C63H113N7O42S3 |
| Exact Mass | 1735.608374 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | oNHfN1EN3S |
|---|---|
| Name | OPFNGYNGUMXONZ-RRLFODGXSA-N |
| Compound Number | 38 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C63H113N7O42S3 |
| InChI | InChI=1S/C63H113N7O42S3/c1-99-52-45(92)38(85)31(78)23(106-52)9-67-59(113)64-6-4-2-3-5-30(77)68-22(7-65-60(114)69-62(16-100-53-46(93)39(86)32(79)24(10-71)107-53,17-101-54-47(94)40(87)33(80)25(11-72)108-54)18-102-55-48(95)41(88)34(81)26(12-73)109-55)8-66-61(115)70-63(19-103-56-49(96)42(89)35(82)27(13-74)110-56,20-104-57-50(97)43(90)36(83)28(14-75)111-57)21-105-58-51(98)44(91)37(84)29(15-76)112-58/h22-29,31-58,71-76,78-98H,2-21H2,1H3,(H,68,77)(H2,64,67,113)(H2,65,69,114)(H2,66,70,115)/t22?,23-,24-,25-,26-,27+,28+,29+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,53+,54+,55+,56-,57-,58-/m1/s1 |
| InChIKey | OPFNGYNGUMXONZ-RRLFODGXSA-N |
| Literature Reference Author | J.M.BENITO,M.GOMEZ-GARCIA,C.O.MELLET,I.BAUSSANNE,J.DEFAYE,J. M.G.FERNANDEZ |
| Literature Reference Citation | J.AM.CHEM.SOC.,126,10355(2004) |
| Literature Reference DOI | 10.1021/ja047864v |
| Molecular Weight | 1736.792 g/mol |
| Sample ID | 27899 |
| Solvent | D2O |