| SpectraBase Compound ID | 28zCyiKH9xp |
|---|---|
| InChI | InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28-,31-,35+,37+,40+,43-/m1/s1 |
| InChIKey | VCMIRXRRQJNZJT-POVSUPROSA-N |
| Mol Weight | 704.9 g/mol |
| Molecular Formula | C43H52N4O5 |
| Exact Mass | 704.393771 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | EunkKdh4oeN |
|---|---|
| Name | Voacamine |
| Source of Sample | Cayman Chemical Company |
| Catalog Number | 25204 |
| CAS Registry Number | 3371-85-5 |
| Cell Type | Capillary tube |
| Copyright | Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C43H52N4O5 |
| IUPAC Name | 12-Methoxy-13-[(3α)-17-methoxy-17-oxovobasan-3-yl]ibogamine-18-carboxylic acid, methyl ester |
| InChI | InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28-,31-,35+,37+,40+,43-/m1/s1 |
| InChIKey | VCMIRXRRQJNZJT-POVSUPROSA-N |
| Molecular Weight | 704.912 g/mol |
| Purity | >=98% |
| Raman Corrections | Referenced to internal white light source; 180 degree backscatter |
| Raman Laser Source | Nd:YAG |
| SMILES | [nH]1c2c(c3c1cc([C@@]1(c4c(C[C@@]5(N(C\C([C@@](C1)([C@@]5(C(OC)=O)[H])[H])=C\C)C)[H])c1c([nH]4)cccc1)[H])c(c3)OC)CCN1[C@@]3([C@]2(C[C@](C1)(C[C@@]3(CC)[H])[H])C(=O)OC)[H] |
| Scans Performed | 1408 |
| Source of Spectrum | Forensic Spectral Research |
| Synonyms | NSC 82591 |
| Technique | FT-Raman |
| UV - Neutral Conditions | UVmax (nm): 226, 295 |