| SpectraBase Compound ID | HZV3k6vMDzC |
|---|---|
| InChI | InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23?,25?,27?,29?,30?,31?,32?,33?,34?,35?,36-,37+/m0/s1 |
| InChIKey | NEIGQRKMHFDLTK-VFNCAPISSA-N |
| Mol Weight | 646.7 g/mol |
| Molecular Formula | C37H42O10 |
| Exact Mass | 646.277798 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | B2SCRoDaJZA |
|---|---|
| Name | Gniditrin |
| CAS Registry Number | 55306-10-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H42O10 |
| InChI | InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23?,25?,27?,29?,30?,31?,32?,33?,34?,35?,36-,37+/m0/s1 |
| InChIKey | NEIGQRKMHFDLTK-VFNCAPISSA-N |
| Molecular Weight | 646.733 g/mol |
| SMILES | OCC12C(C3C4O[C@@]5(OC4(C(C([C@@]3(C3C(C2O)(C(C(=C3)C)=O)O)O5)C)OC(\C=C\C=C\C=C\CCC)=O)C(C)=C)c2ccccc2)O1 |
| SPLASH | splash10-05am-0893201000-c862b7e9757f0359a0f7 |
| Source of Spectrum | W5-1989-38134-27402 |
| Synonyms | Daphnetoxin, 12-((1-oxo-2,4,6-decatrienyl)oxy)-, (12-beta(2E))- NSC 238943 |
| Wiley ID | 1412923 |