| SpectraBase Compound ID | B8WfpsyP9OW |
|---|---|
| InChI | InChI=1S/2C37H66O7.Ca/c2*1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41;/h2*27-28,30-36,38-40H,3-26H2,1-2H3;/q;;+2/t28-,30?,31+,32-,33-,34+,35-,36+;28-,30?,31-,32+,33-,34+,35-,36+;/m10./s1 |
| InChIKey | AVSSEBQDMUIDJQ-SOLGDFNUSA-N |
| Mol Weight | 1285.9 g/mol |
| Molecular Formula | C74H132CaO14 |
| Exact Mass | 1284.9243 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IhmzdlCUwdO |
|---|---|
| Name | CA2+_COMPLEX_OF_SQUAMOCIN |
| Compound Number | 2-CA2+ |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C74H132CaO14 |
| InChI | InChI=1S/2C37H66O7.Ca/c2*1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41;/h2*27-28,30-36,38-40H,3-26H2,1-2H3;/q;;+2/t28-,30?,31+,32-,33-,34+,35-,36+;28-,30?,31-,32+,33-,34+,35-,36+;/m10./s1 |
| InChIKey | AVSSEBQDMUIDJQ-SOLGDFNUSA-N |
| Literature Reference Author | J.F.PEYRAT,J.MAHUTEAU,B.FIGADERE,A.CAVE |
| Literature Reference Citation | J.ORG.CHEM.,62,4811(1997) |
| Literature Reference DOI | 10.1021/jo962031b |
| Molecular Weight | 1285.934 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWMZ4371 |