| SpectraBase Spectrum ID |
GBYoVycUCS8 |
| Name |
Ergotamine (gc-breakdown product) |
| Copyright |
Copyright © 2020-2024 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 |
| Molecular Weight |
581.673 g/mol |
| SMILES |
[nH]1cc2C[C@]3(N(C[C@](C(N[C@]4(C(N5[C@](C(N6CCC[C@]6([C@@]5(O4)O)[H])=O)(Cc4ccccc4)[H])=O)C)=O)(C=C3c3cccc1c23)[H])C)[H] |
| SPLASH |
splash10-0fdo-9722000000-a32677ff770f29381563 |
| Source of Spectrum |
SWG-33-2143-0 |
| Synonyms |
12'-Hydroxy-2'-methyl-5'.alpha.-(phenylmethyl)ergotaman-3',6',18-trione
(6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide |
| Wiley ID |
1809559 |
