| SpectraBase Spectrum ID |
J3mRWfgfggY |
| Name |
Ergotamine |
| Source of Sample |
Lipomed AG |
| Catalog Number |
Free base of ERG-803-TA |
| Lot Number |
Free base of 803.1B2.1 |
| Accessory |
DurasamplIR II |
| CAS Registry Number |
113-15-5 |
| Copyright |
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C33H35N5O5 |
| InChI |
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 |
| InChIKey |
XCGSFFUVFURLIX-VFGNJEKYSA-N |
| Instrument Name |
Bio-Rad FTS |
| SMILES |
N(C([C@]1(CN([C@@]2(Cc3c4c(cccc4C2=C1)[nH]c3)[H])C)[H])=O)[C@@]1(O[C@@]2(N(C1=O)[C@](C(N1CCC[C@@]21[H])=O)(Cc1ccccc1)[H])O)C |
| Sample Preparation Procedure |
The tartrate salt was dissolved in 0.5 ml water in a test tube, and 1 drop of 30% NaOH solution was added, causing the clear solution to turn cloudy white. 1 ml dichloromethane was added to the test tube, which was shaken thoroughly using a vortex mixer. The test tube was spun in a centrifuge to separate the organic and aqueous layers. The bottom organic layer was retrieved with a pipette and placed in another clean test tube. Most of the solvent was evaporated from the tube using a flow of nitrogen gas, and the remaining solution was used to create a film on the diamond window for ATR-IR. |
| Source of Spectrum |
Forensic Spectral Research |
| Synonyms |
12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione, (5'α)- |
| Technique |
ATR-Film (MeCl2) (DuraSamplIR II) |
